property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_2708618479292706721618876
|
2708618479292706721618876132488157196454558729953352440201991536299966918257800396290426200640309637516659605262543136129696157494677792849803523879673881
| 2025-04-16T17:18:25
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.682812
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4163918877159279913357599
|
416391887715927991335759945910501966076931308923803987594768404983004174393112652759240276852610567921251839059202251323876779258430005375721801842760830
|
1507835219884038016855621630144937372420168634202417198578565792508260204014613932013188107341739659616600069907542169833345136002370323349410191231596638
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.251760479,
0.2121756341,
0.0919471422
],
[
0.0793537057,
0.0212683308,
0.0649447439
],
[
-0.8795566077,
-1.1699647912,
0.0508254844
],
[
-1.9712325504,
-0.0840739147,
0.0245112007
],
[
-2.8510122808,
0.0278478811,
-1.206179573
],
[
-3.6444672789,
1.3165638391,
-1.2416869814
],
[
-4.9227793135,
1.4044768839,
-2.0329653445
],
[
-4.9692094055,
1.416733547,
-0.5242291972
],
[
-0.9224781261,
0.9574069771,
0.0414481034
],
[
-0.8056024251,
-1.7940320218,
-0.8421647479
],
[
-0.8303563246,
-1.7967071905,
0.9424818376
],
[
-2.5576203881,
-0.0042737351,
0.9439082002
],
[
-2.2192270204,
-0.0566254698,
-2.1003323232
],
[
-3.5335887896,
-0.8325409147,
-1.2165570333
],
[
-3.0259297486,
2.2089441765,
-1.2267458931
],
[
-5.1378123888,
2.3252520089,
-2.5633624292
],
[
-5.2667143419,
0.5097535821,
-2.5420653086
],
[
-5.2162145787,
2.3453376631,
-0.0222450473
],
[
-5.3470146062,
0.530070404,
-0.0243613337
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0658"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3624/MD_1159083073963324097473624.json
| null |
{"dipole-moment": 4.0843, "electronic-spatial-extent": 1578.1515, "enthalpy": -422.561677, "heat-capacity": 31.586, "homo-energy": -0.27251, "homo-lumo-gap": 0.28557, "internal-energy-298K": -422.562621, "lumo-energy": 0.01306, "polarizability": 76.51, "zpve": 0.156914, "hash": "11590830739633240974736241057057910587576717802775420699581706730041019969005859080218986566410161447586065838413774324794347277803658371663593458056077316", "id": "MD_1159083073963324097473624"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2722435380657499629737348
|
2722435380657499629737348389562692378677903464452557704364268711341409707409417618740693530764603769855443791458020149982398169008624035364805864131330040
| 2025-04-16T17:15:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.79309
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2205712167656381763059242
|
2205712167656381763059242000949146527977257392115955182384326005865247988729610051269167946679323233719936195489393632477227366985894754647105912398659944
|
13298961111096380118737481767581356037354479701783227333633540350391952851827289682199922902899474613543949372878560484809227386453769074853847937327942062
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5836314881,
0.457422402,
-0.1641173133
],
[
0.5439134708,
-0.2186351563,
0.5265726923
],
[
-0.2115253263,
0.7149185233,
1.4452599771
],
[
-1.1024086887,
0.1009550555,
2.3904914803
],
[
0.0482416721,
0.7749022213,
2.8861077121
],
[
1.1849616966,
0.1139550769,
3.6977017974
],
[
1.1590106021,
1.3449203292,
4.6191597824
],
[
-0.2010389382,
1.4978502566,
5.2290101448
],
[
0.0066283616,
1.965507627,
3.8098763999
],
[
2.2079832419,
0.7850057179,
0.4914033502
],
[
-0.1303110141,
-0.6028634412,
-0.2459407084
],
[
0.9120720295,
-1.0816461856,
1.1001656899
],
[
-0.6122598971,
1.6049868512,
0.9556306796
],
[
0.9474422359,
-0.8447824713,
4.1686497317
],
[
2.1115043782,
0.0060898996,
3.1259863546
],
[
2.0341627626,
1.8425164908,
5.0155074762
],
[
-0.8156928032,
0.6245338842,
5.4319276624
],
[
-0.3031059695,
2.2947301478,
5.9585389487
],
[
-0.1549442525,
2.9944121511,
3.512703792
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5704"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8905/MD_1318199760457620994118905.json
| null |
{"dipole-moment": 2.4179, "electronic-spatial-extent": 1275.7057, "enthalpy": -422.493172, "heat-capacity": 32.242, "homo-energy": -0.25848, "homo-lumo-gap": 0.30743, "internal-energy-298K": -422.494116, "lumo-energy": 0.04895, "polarizability": 75.53, "zpve": 0.156289, "hash": "13181997604576209941189058139007982260509363922701011543381990650624628874202792295945116774408635017494355629366545208528523065209213491509702851534725357", "id": "MD_1318199760457620994118905"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2722438380117878985516471
|
2722438380117878985516471145983308995342198945793573250509073305218740484709893590493744791608983995864025165538051560731253251168297557113277197383390896
| 2025-04-16T20:58:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.320827
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5279185575135326191636567
|
5279185575135326191636567295640169829442018886285561529884057389488879221153759514250277747280915757847559614012309870726600843321409844496026766399197292
|
9372484182043586441383334302498722110634757790997634741278350426299047781641510034514474383074016236417513759863051021976128477470862750960385856347018461
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7919805221,
2.7490322805,
3.7569996635
],
[
-0.208136923,
2.2510429703,
2.7316065262
],
[
-1.472339685,
2.9194555591,
2.8775417994
],
[
0.1407637735,
2.3277191055,
1.2243033071
],
[
-0.6133926819,
0.9677052436,
1.0201780565
],
[
-1.9706403736,
1.1479299163,
0.6633343681
],
[
-0.422241056,
0.7186290065,
2.5582277661
],
[
-0.0114003789,
0.002438866,
0.1151822373
],
[
0.5328044206,
-0.7906525106,
-0.605119015
],
[
0.457173715,
2.517095488,
4.7758903683
],
[
1.7687822938,
2.2774467716,
3.6138622731
],
[
0.9125912416,
3.8338925902,
3.678125041
],
[
-1.820984423,
2.70358445,
3.7503193625
],
[
-0.2583290444,
3.1806783699,
0.6719774738
],
[
1.2135399235,
2.2299502257,
1.0485566556
],
[
-2.3078996319,
1.8289099103,
1.263187604
],
[
-1.2757346053,
0.2670038397,
3.0709550471
],
[
0.4847328302,
0.1475768437,
2.7693363087
],
[
0.9981567127,
-1.4936832662,
-1.2507358633
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1508"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9146/MD_4627477846789841020699146.json
| null |
{"dipole-moment": 3.0887, "electronic-spatial-extent": 1240.3043, "enthalpy": -422.511639, "heat-capacity": 37.163, "homo-energy": -0.24494, "homo-lumo-gap": 0.29131999999999997, "internal-energy-298K": -422.512583, "lumo-energy": 0.04638, "polarizability": 78.14, "zpve": 0.153532, "hash": "4627477846789841020699146606705993280736634657196297377665045954132343845079103157439549131308754535589258406382763855451850440110838901309040105629665549", "id": "MD_4627477846789841020699146"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2722049841709783287571881
|
2722049841709783287571881432988077614520237764755773666471118469736244009212888231066998844662118521129574139417287690865127301516064999863603062619308606
| 2025-04-17T17:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.938888
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1136729787963408020325747
|
11367297879634080203257476442986072716569401001488498985878148360477198715196757058852300688558977045266778226904737333711552730956466861212758278592853849
|
7100262616324322701399045395942657545480958637594583345967439549094667168586465795859108218423960079669778975810682238203401088477179954666664325865807497
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5081314917,
-0.0501736564,
0.04180331
],
[
0.0542120919,
-0.0331823572,
-0.026079342
],
[
-1.1485627769,
-0.0344210439,
-0.0938633577
],
[
-2.6117199186,
-0.0004851893,
-0.1247494866
],
[
-3.1829474484,
-0.6161778234,
1.0324236185
],
[
-3.1375128288,
1.4382151012,
-0.3094534329
],
[
-4.6443179746,
1.4805449373,
-0.4024307882
],
[
-5.341916919,
1.5164257592,
-1.694962079
],
[
-5.2166271202,
2.6938056306,
-0.8954265514
],
[
1.8607847876,
-0.7889849182,
0.7696944434
],
[
1.944693661,
-0.3086014004,
-0.9290967416
],
[
1.9073279268,
0.9262082076,
0.3370518888
],
[
-2.9711479464,
-0.6109767565,
-0.9630703648
],
[
-2.7057597322,
-0.2790400167,
1.7988027869
],
[
-2.8007197603,
2.0464578825,
0.539616171
],
[
-2.699167211,
1.877233854,
-1.2117152401
],
[
-5.172218838,
1.0482286761,
0.4461565272
],
[
-4.7627371358,
1.5166673074,
-2.6182027035
],
[
-6.3498447487,
1.1130955962,
-1.7813182479
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1005"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0417/MD_1068986421497229149520417.json
| null |
{"dipole-moment": 2.423, "electronic-spatial-extent": 1871.7326, "enthalpy": -422.491619, "heat-capacity": 36.088, "homo-energy": -0.25114, "homo-lumo-gap": 0.28419999999999995, "internal-energy-298K": -422.492564, "lumo-energy": 0.03306, "polarizability": 81.12, "zpve": 0.153824, "hash": "10689864214972291495204170293588511300634456525919884146901385286700480766119399675981071154609906648381230933346178978210982490212767282267500555360906308", "id": "MD_1068986421497229149520417"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2722201246771271287543749
|
2722201246771271287543749679918678634501880758379529294143230811135553763054875370638075815826500655805040786279931917236205658216785970958867456844822385
| 2025-04-16T17:14:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.396012
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3982587403950174809633349
|
3982587403950174809633349324630111782928011623408614669694014380520418621376035131178372909714949798266994000689980574834820251219966151466774792807054880
|
5372545937207932111359223748565014941955336479822122777238982903631356157847566423233989629220118480086309386270392590690914775693080727200799008935517733
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8476433585,
0.6685622701,
-0.4535620934
],
[
0.0990899028,
-0.2815271648,
0.2942102118
],
[
-0.4135983739,
0.2843432424,
1.5835992769
],
[
-1.4616053188,
1.3914476245,
1.7254451901
],
[
-1.7953804267,
0.8470739653,
3.1521769295
],
[
-0.9272154947,
1.5539035458,
4.1910405746
],
[
0.418208205,
1.3266481573,
3.7412377787
],
[
0.3741263426,
0.2044639376,
2.8884732273
],
[
-0.9682933276,
-0.4313835125,
2.8276103627
],
[
1.5321624783,
1.0153272477,
0.1287930151
],
[
-0.7335032414,
-0.5731468247,
-0.356922968
],
[
0.6870329754,
-1.1934093793,
0.4949521703
],
[
-1.118244579,
2.4288513169,
1.65744405
],
[
-2.2898061714,
1.2387291524,
1.0281628417
],
[
-2.8461239388,
0.7449792265,
3.4192932786
],
[
-1.0953529397,
2.6349773645,
4.2326240413
],
[
-1.0675096827,
1.1318706041,
5.1978901487
],
[
1.2817290788,
-0.3889636216,
2.9066063815
],
[
-1.2138064466,
-1.4685419223,
3.0151339327
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5254"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4001/MD_9104967205841876163464001.json
| null |
{"dipole-moment": 1.8923, "electronic-spatial-extent": 1103.8252, "enthalpy": -422.51722, "heat-capacity": 30.223, "homo-energy": -0.22946, "homo-lumo-gap": 0.30349, "internal-energy-298K": -422.518164, "lumo-energy": 0.07403, "polarizability": 74.4, "zpve": 0.158398, "hash": "9104967205841876163464001949512032646629702927858634430622406188230570195892582665703267707812772874124416587727852914206119866472549248278829492711322707", "id": "MD_9104967205841876163464001"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2716035239013004671799160
|
2716035239013004671799160516707656380827410498265964656093744118364896956486564081354306608098408046663754628212111425516649808702964252053933499426403994
| 2025-04-16T17:10:24
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.727937
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6395742383172299963488498
|
6395742383172299963488498804847538325044534415576742791776761314634785527019627299736601092671709860379872419604242124345535239674568570594257590843095924
|
9338801804592261216483874538907822763541891261210266687112894490795425743587790821400144520285006582260275164255325301695284729631932658034057437105921777
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0094798408,
-0.3946804553,
0.1945007978
],
[
1.4876031348,
-0.0871878242,
0.0209551601
],
[
1.9563917169,
1.3715557905,
0.2148685976
],
[
2.9550012719,
0.9750333248,
1.1739596891
],
[
2.4930104104,
-0.3978106883,
1.1778461011
],
[
3.5830244173,
-1.3632816632,
0.687273536
],
[
3.3319301673,
-1.4851445703,
-0.8063919609
],
[
2.1076190073,
-2.1792918025,
-1.0988778623
],
[
2.116599107,
-0.7511949908,
-1.190358231
],
[
-0.3696583041,
0.0055002302,
1.1400862235
],
[
-0.5817229473,
0.0473739895,
-0.6159257044
],
[
-0.1580130675,
-1.4753552439,
0.1815342673
],
[
2.3959313551,
1.8716996677,
-0.6579997803
],
[
1.1997962241,
2.0320658489,
0.6592512501
],
[
2.0630390063,
-0.6675082745,
2.1490694519
],
[
4.5670817185,
-0.9368715832,
0.9044792415
],
[
3.5195486174,
-2.3457478463,
1.1661812957
],
[
4.1454286283,
-1.6772898404,
-1.5015246287
],
[
1.9565782958,
-0.3426684885,
-2.1872615241
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2391"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5001/MD_7889729646434739594715001.json
| null |
{"dipole-moment": 0.7937, "electronic-spatial-extent": 980.6696, "enthalpy": -422.529846, "heat-capacity": 29.995, "homo-energy": -0.24738, "homo-lumo-gap": 0.3204, "internal-energy-298K": -422.53079, "lumo-energy": 0.07302, "polarizability": 73.6, "zpve": 0.157764, "hash": "7889729646434739594715001888449538832811183692640930781636356429041073549039718916595183563898281090953662567300547642083191458883585793886278688779722330", "id": "MD_7889729646434739594715001"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2718663009617400212179118
|
2718663009617400212179118918292858195698587494948230127857242716924047025292894999869260170163693532168822223163080972167541200223190701847464972697339620
| 2025-04-16T18:47:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.048133
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3236193078135896519916411
|
3236193078135896519916411186011141003183846871558731617710260187255897886624698680818523366079932204240522673487283142314776833034665975660904671790322527
|
10877102234023706114822129209171196837956231499550963521434840862719460849815900014275898279221455208887128874596346570115525629723869686176117712189139934
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.730708469,
0.1520064378,
1.7970255397
],
[
3.2131294273,
0.2127541782,
1.6225627452
],
[
2.5738121963,
-0.8334551204,
2.3441504649
],
[
2.7804605071,
0.0181448243,
0.154141684
],
[
1.3276105889,
-0.0112627323,
0.0009817753
],
[
0.1384834418,
0.0212230495,
-0.1719128058
],
[
3.3163194991,
1.1334000238,
-0.7814082032
],
[
3.3015863566,
0.8117190048,
-2.2603331499
],
[
3.7111891144,
2.1869173669,
-0.3452259438
],
[
4.9858173738,
0.2352650827,
2.8594082186
],
[
5.1205519218,
-0.8047976505,
1.433380079
],
[
5.2246400196,
0.9713368807,
1.271263758
],
[
2.8461068354,
1.1949945846,
1.949335458
],
[
2.780502416,
-0.7156750321,
3.2764395296
],
[
3.1842980903,
-0.9438101453,
-0.1930912704
],
[
-0.9158185164,
0.0255365789,
-0.2989710115
],
[
4.0583248147,
0.0459567584,
-2.4705378453
],
[
2.3329630821,
0.3989303666,
-2.5552980033
],
[
3.5277014822,
1.7081239834,
-2.8385812293
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1242"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8420/MD_5522256918958374896068420.json
| null |
{"dipole-moment": 1.2046, "electronic-spatial-extent": 1290.8687, "enthalpy": -422.533926, "heat-capacity": 38.728, "homo-energy": -0.2435, "homo-lumo-gap": 0.22057, "internal-energy-298K": -422.53487, "lumo-energy": -0.02293, "polarizability": 78.16, "zpve": 0.151814, "hash": "5522256918958374896068420607865389853066742733126367668583459458564151764395898021560886155793743978981857231247989828679830262275297381220891184178992685", "id": "MD_5522256918958374896068420"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9237241128776546358562287
|
9237241128776546358562287334114988223455567192973885592969739885614650649054859354807414064558199435421203514859614596724287885205036077873398631769305398
| 2025-04-17T17:35:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.594837
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2854038307412866490985695
|
2854038307412866490985695194659165774073777471586428935010834621701035513340538070679178712851311288122233630999472062821621541644308856608544970393108120
|
8046087588823453997133823335669000756459818780356947604836182551544941585529403919333800174909693252781263341047057445886360749883218160570274993994210291
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2686514679,
-1.1184198855,
-0.2046025604
],
[
0.3943671793,
0.0526572208,
0.0464919444
],
[
-0.2846095706,
0.779120442,
1.1813068099
],
[
-1.1108526502,
1.9763855668,
0.6823861428
],
[
-1.6521027434,
2.8284162847,
1.8398209434
],
[
-0.5683926005,
3.3151678354,
2.6396563107
],
[
-0.6067476596,
4.7381302142,
2.725785807
],
[
-1.7857721764,
5.1481734765,
1.8898832206
],
[
-2.3830382453,
4.0691271172,
1.3991841944
],
[
1.0504630114,
0.7029026456,
-0.5809619776
],
[
-0.9006338954,
0.0665874666,
1.7379946245
],
[
0.4941395043,
1.164647795,
1.852927604
],
[
-0.495105127,
2.6174792792,
0.0394921044
],
[
-1.9548938375,
1.6240592894,
0.0764656898
],
[
-2.2941219868,
2.1891390681,
2.4702353518
],
[
-0.7126814928,
5.0459567573,
3.778162504
],
[
0.3411615491,
5.1621127619,
2.3599473422
],
[
-2.0762509001,
6.1803135706,
1.7407312948
],
[
-3.2623119763,
4.0385217643,
0.7684286795
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0981"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6267/MD_7411542877926054342636267.json
| null |
{"dipole-moment": 3.8705, "electronic-spatial-extent": 1673.4834, "enthalpy": -422.556578, "heat-capacity": 32.006, "homo-energy": -0.23976, "homo-lumo-gap": 0.22264, "internal-energy-298K": -422.557522, "lumo-energy": -0.01712, "polarizability": 79.39, "zpve": 0.155651, "hash": "7411542877926054342636267044506120076246907368315184019704393603157549214975520069260818880123881138675802526002030313391597093183651817666854547771056780", "id": "MD_7411542877926054342636267"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9240825025707107310113927
|
9240825025707107310113927602031991887297525529684817513066131130705460032004704390468910315117428436637861047580905502686993537299200766479462510491973634
| 2025-04-16T21:37:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.477583
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1874770232019379840767504
|
1874770232019379840767504699413256680468893218664682704302868715914066566796481060161790252705928367227489828564965216735872396689563962940307930355575680
|
3931592549771903975759728067253427663026151989655248323947258073918199246520340669455408678324504889032162737993224324005164012593757827867430217167657520
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.491138574,
0.1804946307,
-0.1448171046
],
[
1.2543209865,
1.7062501751,
0.0308921876
],
[
1.4270671066,
2.2289028755,
1.4671847779
],
[
0.1120298309,
1.7930011371,
2.138427806
],
[
-0.8714295823,
2.0051526173,
1.1488828642
],
[
-0.2888796977,
1.4529789883,
-0.0277597549
],
[
-0.018740575,
-0.0787339658,
0.1228423975
],
[
-0.3633470967,
-0.4801277506,
1.5566581524
],
[
0.1819494705,
0.4214803195,
2.519117188
],
[
1.7806758486,
-0.0810009157,
-1.1655318322
],
[
2.196590141,
-0.284733666,
0.5493887745
],
[
1.7019672972,
2.3607731315,
-0.7173204607
],
[
2.2979779715,
1.8213276224,
1.9847916198
],
[
1.4897133479,
3.3213510932,
1.4742150898
],
[
-0.1619524575,
2.3654396132,
3.0280496443
],
[
-0.8595655332,
1.7868803108,
-0.8936410022
],
[
-0.5269744934,
-0.7436426314,
-0.5807943359
],
[
-1.4561283463,
-0.5276850947,
1.6632186304
],
[
0.0460280073,
-1.4646911906,
1.804350258
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0205"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4389/MD_5516747869129676739684389.json
| null |
{"dipole-moment": 1.7055, "electronic-spatial-extent": 859.6894, "enthalpy": -422.560474, "heat-capacity": 26.713, "homo-energy": -0.24504, "homo-lumo-gap": 0.32074, "internal-energy-298K": -422.561418, "lumo-energy": 0.0757, "polarizability": 72.42, "zpve": 0.161454, "hash": "5516747869129676739684389292654071903727040150816566979167771775612809882032402756143651260706701109162142890983703226032099859246468144378417729826288574", "id": "MD_5516747869129676739684389"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9241383318054117047992718
|
9241383318054117047992718833847733883615844412192798829196423303273050347827032031290763053336290464119011523465058865821218989073889014168482715271176008
| 2025-04-16T17:19:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.459769
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4170016854039627294634393
|
4170016854039627294634393710384833333697346072369211505059214515212403072086790256967385055804883627303019047792451337975557651406696308151790123584888999
|
5214221414154974785112407480753502761973417871002704324159734714801921812322669771383216564559429780535337941670546352848019524126347731337186043413471949
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.0348795675,
-0.3519255255,
2.5671446199
],
[
2.5774010004,
-0.3121980486,
2.2180260883
],
[
1.5024326181,
-0.9996982677,
3.089323903
],
[
0.3566262468,
-0.2749993724,
2.368876656
],
[
0.622520255,
1.1161823979,
2.7239763883
],
[
1.7446911178,
1.0072872296,
1.8486885057
],
[
1.078092575,
-0.0386208449,
0.9487482118
],
[
0.3061361793,
0.1422296993,
-0.3195528153
],
[
2.2423132815,
-0.8667674685,
0.9006373148
],
[
4.2017675985,
0.118984709,
3.5410053194
],
[
4.394039955,
-1.385028399,
2.6208888962
],
[
4.6304281421,
0.1774488886,
1.8176487823
],
[
1.5290994075,
-2.0821900594,
2.9491641446
],
[
1.5246254793,
-0.7392827413,
4.1496156355
],
[
-0.6813422356,
-0.5753790782,
2.5023041003
],
[
2.2398353049,
1.9369252281,
1.5698559197
],
[
-0.1402682421,
-0.8051296342,
-0.6396234227
],
[
-0.4981303687,
0.8674724898,
-0.1646776632
],
[
0.9558838777,
0.5030376375,
-1.1221654345
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2091"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0120/MD_1092716021683383807720120.json
| null |
{"dipole-moment": 0.2809, "electronic-spatial-extent": 986.6894, "enthalpy": -422.520133, "heat-capacity": 31.298, "homo-energy": -0.23735, "homo-lumo-gap": 0.31634, "internal-energy-298K": -422.521077, "lumo-energy": 0.07899, "polarizability": 74.57, "zpve": 0.156343, "hash": "10927160216833838077201209542709397635493714003831584571968843101065036728072886237249720142212908568661124189322036141709486518635243503686120465324992305", "id": "MD_1092716021683383807720120"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9243057253432363665369815
|
9243057253432363665369815739898163626574825127888088342815818063884705885818692034214300315742207050824029932642163442145276854902418125120589487894909841
| 2025-04-16T20:27:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.282959
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1053525479728484606564316
|
10535254797284846065643164213897178259126597240340851065146820617374868221224863195539312786593280548715128736174727744888402706073274835887650005188805251
|
6793726268700808729573944302482439308589075514012612534150795356107834833726621495303855393457930105593548296037852047914457055612072872372348113381342705
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.4294208755,
2.1867247184,
-1.3669992061
],
[
-0.7953763251,
1.3020536365,
-0.1679073581
],
[
-0.5873771336,
2.0769018795,
1.149770678
],
[
-2.1854194484,
0.6838601306,
-0.208311712
],
[
-2.5219649567,
-0.3012714378,
-1.3137277569
],
[
-1.9900592461,
-0.7913430578,
-0.0014480568
],
[
-0.6035593919,
-1.0785073261,
0.0296959295
],
[
0.1277436209,
0.0649843926,
-0.1280850201
],
[
1.3208781709,
0.05002684,
-0.2119773251
],
[
-0.6242844234,
1.6818385204,
-2.3171434282
],
[
-1.0128722021,
3.1124290239,
-1.3489207008
],
[
0.633310268,
2.441169886,
-1.3311494472
],
[
-0.8519760288,
1.4666473972,
2.0189826028
],
[
0.4580520993,
2.3799138115,
1.2497250511
],
[
-1.2127598826,
2.9754991468,
1.1602067241
],
[
-2.9985415388,
1.2112045846,
0.2765626607
],
[
-3.573791181,
-0.4624587977,
-1.5227676812
],
[
-1.8705373827,
-0.3797690799,
-2.1783906001
],
[
-2.5573530326,
-1.4151448887,
0.6766831164
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1463"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2331/MD_8470389515913227468852331.json
| null |
{"dipole-moment": 4.0371, "electronic-spatial-extent": 1018.8416, "enthalpy": -422.585611, "heat-capacity": 32.593, "homo-energy": -0.26522, "homo-lumo-gap": 0.27684000000000003, "internal-energy-298K": -422.586556, "lumo-energy": 0.01162, "polarizability": 74.04, "zpve": 0.156602, "hash": "8470389515913227468852331075799667739462465521280127678324358343216640975030749749366249320480327778537994966038651328420757626592422610082603988175651515", "id": "MD_8470389515913227468852331"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9243520583119275114973381
|
9243520583119275114973381308286906810891562004496395782274878604525675916363734316048367707023642153660247414340408393156644594313353428116617468557874153
| 2025-04-16T17:32:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.261552
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9407489014962475346050031
|
9407489014962475346050031470700339687395362086930801211143092999197061919897590334354570940994233970195081211310542542972310620530471295530437964419206280
|
2782126370417061883479604707035866976930807646817069343813652153812106922510119805593005025716855477543844066120231843055428061290131551798142961865929093
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4402703791,
0.3513558117,
-1.2116993351
],
[
-0.1105433095,
0.2286909023,
-1.1284242814
],
[
-0.0648092637,
0.5890200401,
0.380206491
],
[
1.5020883372,
0.7301704092,
0.2934205258
],
[
1.9385804969,
-0.3889858176,
1.2486108108
],
[
1.5622049356,
0.025405116,
2.6856009352
],
[
0.129248012,
-0.1063937474,
2.6659374346
],
[
-0.1651761162,
-0.5896322471,
1.3556503856
],
[
0.9430397938,
-1.407336892,
1.0176995903
],
[
1.9602777684,
-0.5759244606,
-1.4636755596
],
[
1.792749885,
1.1398734195,
-1.8804935225
],
[
-0.6498670549,
0.9568665389,
-1.7385194743
],
[
-0.5065205951,
-0.7664600459,
-1.3463928255
],
[
-0.6530703123,
1.444535556,
0.7109202815
],
[
1.9484616303,
1.6960755418,
0.5345006033
],
[
2.9371037099,
-0.8030142504,
1.1105754749
],
[
1.9831153332,
-0.6513129461,
3.4380001293
],
[
1.8461674667,
1.055992598,
2.9250342774
],
[
-1.0872292863,
-1.1714336264,
1.3715997187
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0548"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8777/MD_8949953353096597849968777.json
| null |
{"dipole-moment": 1.7761, "electronic-spatial-extent": 938.165, "enthalpy": -422.551608, "heat-capacity": 27.13, "homo-energy": -0.24717, "homo-lumo-gap": 0.32784, "internal-energy-298K": -422.552553, "lumo-energy": 0.08067, "polarizability": 72.75, "zpve": 0.160605, "hash": "8949953353096597849968777524770385707578292819562794218691908959275249967016710858324424556823628367992340556613895105498334060343543825112606663579140238", "id": "MD_8949953353096597849968777"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9232092723748536930875126
|
9232092723748536930875126384556892158799431370726325250372984857831850428271747279265120083578480363582987830761603506172735650461158498081997539154905073
| 2025-04-16T20:09:34
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.937845
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6768052892170321346824706
|
6768052892170321346824706583785791148797837956713453192172642834552224445740144245354849226994709742021712092485336850244270474737295859377938204088884017
|
3254063274278591791029726279755960870176839937031114822262582166297713835123351609950057923531855763176442862319784163427102091957737932920378052823452453
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5554458306,
0.6608054265,
0.5336767015
],
[
-0.8103016132,
0.5485180823,
0.8425893214
],
[
-1.7593229311,
0.8958875311,
-0.3248298072
],
[
-2.7534885238,
1.3946277283,
0.7608523792
],
[
-1.5105256864,
1.6847178393,
1.657144467
],
[
-3.4955985802,
0.2128889719,
1.3738380605
],
[
-3.5492845532,
-0.9997148899,
0.6135159242
],
[
-2.6571045102,
-0.9393861968,
1.7350835377
],
[
-1.1672039445,
-0.8264797201,
1.438420583
],
[
1.0684282083,
0.3698878921,
1.2957739629
],
[
-1.3544239685,
1.7323723618,
-0.8987792063
],
[
-2.0835905994,
0.0937228427,
-0.9867762139
],
[
-3.4187298539,
2.2207522799,
0.5075589726
],
[
-1.0547618845,
2.6497712393,
1.4249091261
],
[
-1.6163271943,
1.5693453748,
2.7406928542
],
[
-4.3985329251,
0.4301868025,
1.9426992365
],
[
-2.945448816,
-1.5915789116,
2.55814316
],
[
-0.6178914794,
-0.9627647348,
2.3808917498
],
[
-0.8462661453,
-1.6223087993,
0.7558740807
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1796"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5922/MD_2615286746323345395625922.json
| null |
{"dipole-moment": 2.4369, "electronic-spatial-extent": 973.0575, "enthalpy": -422.539015, "heat-capacity": 30.08, "homo-energy": -0.25373, "homo-lumo-gap": 0.32859, "internal-energy-298K": -422.539959, "lumo-energy": 0.07486, "polarizability": 73.4, "zpve": 0.158693, "hash": "2615286746323345395625922498185105408814981057508697943554933779683660889673137924681334030339234496910246908308972341318541196159925331401312834163792457", "id": "MD_2615286746323345395625922"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9239868002045143375625973
|
9239868002045143375625973119281150135332458404340312244123442057517685669094621183187467192297259337240641379657322668341765666190370398100248515361220566
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.763747
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4240965494996165204357956
|
4240965494996165204357956904059970848535066882424348059470215344365925132635393799576836176703849832196732404825097545647992808645747392190060744416892577
|
9473137618709028159161060562729711024473225812751764762787312464569294408203679270638776492649693482732742253709988914716223646309698883641162907918624022
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3232957917,
1.3857419503,
-0.0384110182
],
[
0.1368639411,
-0.0055459682,
-0.0845723253
],
[
0.1238281848,
-0.6253645114,
-1.5419463303
],
[
-1.3802687878,
-0.6407006519,
-1.4068062764
],
[
-2.5235066236,
-0.2305399891,
-1.9455911455
],
[
-3.5136925652,
0.0922205058,
-0.8316304035
],
[
-2.6142785903,
0.3169877955,
0.4204429403
],
[
-2.3577764538,
1.7235629281,
0.487426163
],
[
-1.3537727205,
-0.5261285898,
0.0932068607
],
[
-0.4751626105,
1.7937870625,
-0.4026658959
],
[
0.8719207807,
-0.4428791932,
0.5960775824
],
[
0.565678978,
-0.0113657883,
-2.3305337228
],
[
0.5808104572,
-1.6205831726,
-1.5580172712
],
[
-2.7346947605,
-0.0538089116,
-2.9936954574
],
[
-4.0955146508,
0.9980872154,
-1.0314949389
],
[
-4.2324486446,
-0.7192709494,
-0.6558466587
],
[
-3.1122142104,
-0.0065269634,
1.3438363528
],
[
-1.7543806919,
1.8743070006,
1.2240715091
],
[
-1.3596056435,
-1.4825548495,
0.629296646
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3966"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1162/MD_7515800994474888598921162.json
| null |
{"dipole-moment": 1.501, "electronic-spatial-extent": 1028.4924, "enthalpy": -422.530653, "heat-capacity": 31.634, "homo-energy": -0.23358, "homo-lumo-gap": 0.24882, "internal-energy-298K": -422.531597, "lumo-energy": 0.01524, "polarizability": 77.43, "zpve": 0.158058, "hash": "75158009944748885989211629095552879058613069245167631963778678139944984237339034655359660131055679372068439835258742925699977398092781874032936160885338", "id": "MD_7515800994474888598921162"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9239207977483321061589197
|
9239207977483321061589197890367610587213148154937272608000469232087380316980578042334112266199984220532869278652808148633173184947183885884533514774260984
| 2025-04-16T21:51:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.337055
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8469183489758768892978826
|
8469183489758768892978826200549563246866047981818727727113683826980792792944053615453123125433138131863001539697714653482660983002140480857899244769321716
|
11995654229280824381908693288554007276145980104069447154178074939348901865203307430730964746186237821906633428224623145157601758880790721000971099564426416
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.8145047138,
-2.171044351,
-1.7810063919
],
[
2.0059141726,
-0.9465004238,
-0.8682141227
],
[
3.45099447,
-0.8068674611,
-0.3368672419
],
[
3.344059732,
-0.8398587264,
1.1944281364
],
[
4.2651411318,
-0.7887801876,
1.9764761803
],
[
1.9030367294,
-0.9306101173,
1.5147780451
],
[
1.158998208,
-0.9766113845,
0.3988921485
],
[
-0.3450790397,
-1.0073330218,
0.3695599921
],
[
-0.8797425202,
-2.1837304175,
-0.2301546103
],
[
2.1061832972,
-3.0891505368,
-1.2581923921
],
[
0.7749365982,
-2.2788235848,
-2.0936099223
],
[
2.4459049246,
-2.0778606958,
-2.6701735464
],
[
1.7200706778,
-0.0555964888,
-1.4446817786
],
[
4.1057778403,
-1.6156419576,
-0.6757878569
],
[
3.9272704039,
0.1307691445,
-0.6397886566
],
[
1.5343157033,
-0.9348626024,
2.5340175896
],
[
-0.738179022,
-0.8653274587,
1.3862879839
],
[
-0.7167234445,
-0.1781631624,
-0.2446242637
],
[
-0.5779288368,
-2.9372774062,
0.2882896675
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5323"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6998/MD_5249463282126029921236998.json
| null |
{"dipole-moment": 2.4973, "electronic-spatial-extent": 1305.2907, "enthalpy": -422.58458, "heat-capacity": 33.594, "homo-energy": -0.23638, "homo-lumo-gap": 0.18636, "internal-energy-298K": -422.585525, "lumo-energy": -0.05002, "polarizability": 79.85, "zpve": 0.156609, "hash": "524946328212602992123699835019794825859227261374229281005301684367747477374753981656466977690444712835246321740748133741698580886097917427746852980963394", "id": "MD_5249463282126029921236998"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9233846273161910410592979
|
9233846273161910410592979451762405476382799991357813054566725557381012909920724678694330945991863219354281494149341311645104046787333897912395461881492841
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.812573
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1739870710589448390474593
|
1739870710589448390474593717430266753021809495187968305441399464236186758476808975010570053383967015458168783390551425521922040205701098597388244776122033
|
2349485460636456273943494683763432156660558670959913677160088256535321653462657381373875027659270316032367472137420123177453239232135101977792412924741150
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4988434629,
1.0531452773,
0.0066259812
],
[
0.2228863432,
0.4417591579,
0.1243325057
],
[
-0.7685840404,
1.289039066,
-0.6653174143
],
[
-2.1760592288,
0.7345028729,
-0.6084903097
],
[
-2.301720989,
-0.5632088541,
-1.239179146
],
[
-3.4672706534,
-0.1493818612,
-1.972872064
],
[
-3.2476207042,
1.3343898181,
-1.5684919995
],
[
-4.3521605568,
2.0786876778,
-1.0061046133
],
[
-5.2715490329,
2.6839739983,
-0.5219678766
],
[
2.1430323902,
0.4875571274,
0.4420601714
],
[
0.225540525,
-0.5817693252,
-0.2775316425
],
[
-0.0961694644,
0.3826603565,
1.178244084
],
[
-0.7702654667,
2.3102618249,
-0.2639925395
],
[
-0.4357731176,
1.3444783249,
-1.7079896489
],
[
-2.5403979905,
0.6926713542,
0.4281472012
],
[
-3.3916667335,
-0.3825959913,
-3.0397809837
],
[
-4.3898831606,
-0.5806934129,
-1.5656442218
],
[
-2.7712058891,
1.9010153286,
-2.3742939742
],
[
-6.0829622633,
3.22353261,
-0.1000138893
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_6057"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1840/MD_5636188114794617490341840.json
| null |
{"dipole-moment": 0.559, "electronic-spatial-extent": 1627.0366, "enthalpy": -422.490236, "heat-capacity": 34.986, "homo-energy": -0.25313, "homo-lumo-gap": 0.29018, "internal-energy-298K": -422.49118, "lumo-energy": 0.03705, "polarizability": 78.71, "zpve": 0.154803, "hash": "5636188114794617490341840445543561846969719461583159866415272301173489555051251153934300851565852352812873920632142798040272699654696759504361437690053787", "id": "MD_5636188114794617490341840"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9250083013230465600071477
|
9250083013230465600071477613388057443616202900583450682104429825183081480368040226634845131840181105319407218428897468956777761035799629999696155771782658
| 2025-04-16T18:26:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.299648
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1826907362892727078907930
|
1826907362892727078907930777241554041410597918203194216407390240623997462574661266063090334487249242570107036197007596794239758911095054996373656145793480
|
960816679903748317469547953980857519203270505227787957466793053578078063823549198879068557531127688471692113967626751992187717470350184079856025026757015
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2723122074,
0.3675061551,
-0.0214044878
],
[
0.0192542441,
0.8744022081,
1.2771616236
],
[
-1.149527126,
0.172074193,
2.02690687
],
[
-2.3721519635,
1.1074127682,
1.9092696078
],
[
-3.0395499165,
1.028398525,
0.5274696736
],
[
-2.1655847565,
1.7542854401,
-0.3561295458
],
[
-1.5396988555,
2.7641581093,
0.4181455957
],
[
-0.3695616862,
2.3583744288,
1.2888725705
],
[
-1.762093112,
2.5296495747,
1.8766827134
],
[
-0.4746569578,
0.6481807305,
-0.5680621932
],
[
0.9542971877,
0.7260733652,
1.8252658673
],
[
-1.3215963992,
-0.8315632157,
1.6268631586
],
[
-0.8849231658,
0.0687830345,
3.0847870267
],
[
-3.0965471882,
0.9650324392,
2.7138590021
],
[
-3.1386837255,
0.0119369433,
0.1365128294
],
[
-4.0298594877,
1.5054082325,
0.5363945496
],
[
-1.5634553599,
3.7441019377,
-0.0456530308
],
[
0.3997129103,
3.1050563597,
1.4537185032
],
[
-2.0420334092,
3.3009333407,
2.5824734363
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4286"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1817/MD_1241434509499738351791817.json
| null |
{"dipole-moment": 2.8546, "electronic-spatial-extent": 898.3898, "enthalpy": -422.552903, "heat-capacity": 28.27, "homo-energy": -0.2447, "homo-lumo-gap": 0.31955, "internal-energy-298K": -422.553847, "lumo-energy": 0.07485, "polarizability": 72.24, "zpve": 0.160666, "hash": "12414345094997383517918170985049878580521567539506067361319587005195663572514337116241873607141057090934905609209041538124113114002478488247445258611319593", "id": "MD_1241434509499738351791817"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9254950416362702751172413
|
9254950416362702751172413936319171953991893102829917634061303292010667997830513537728145142560449603247113465933577375771910176090673387980846920457789806
| 2025-04-16T17:44:15
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.923632
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9004589745961130705553481
|
9004589745961130705553481740530920097263510924829571500672216341849439363167830269913688286978369591983477503652678096414429806358284293607350146782787188
|
2645353934993412080188788565270473882078789111571793548582860299435037114072806748564227211147464745330756294780636214239204165240878893863337468623534760
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.4122430826,
0.7880285871,
0.1725159307
],
[
0.0153385998,
0.2576144121,
0.1731033069
],
[
-1.1383755887,
0.9204311504,
0.136996845
],
[
-2.2999899794,
-0.0274248398,
0.1320732419
],
[
-1.7100928919,
-1.328221937,
0.1665857982
],
[
-0.2862341632,
-1.2374166421,
0.2210282432
],
[
0.3506742591,
-2.0489549761,
-0.9098007713
],
[
0.1658212422,
-1.7635915999,
1.5913492991
],
[
1.2940996964,
-2.0851306691,
1.8607859271
],
[
1.9901050615,
0.3800692856,
1.0088764726
],
[
1.9428251611,
0.4984554308,
-0.7424411052
],
[
1.4206612899,
1.8786679914,
0.2383565321
],
[
-1.2525726162,
1.9967570252,
0.0903689749
],
[
-2.9629708201,
0.1058182923,
1.0005979562
],
[
-2.925372636,
0.0720711771,
-0.7686267649
],
[
-0.0587000545,
-3.0627807503,
-0.9105895068
],
[
0.137908388,
-1.5859049077,
-1.8767432192
],
[
1.4312566942,
-2.1138146421,
-0.7632633864
],
[
-0.6596136849,
-1.7910906179,
2.3372814061
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2582"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9597/MD_6165403175300039138229597.json
| null |
{"dipole-moment": 2.6351, "electronic-spatial-extent": 1096.7952, "enthalpy": -422.569527, "heat-capacity": 34.423, "homo-energy": -0.2287, "homo-lumo-gap": 0.19623999999999997, "internal-energy-298K": -422.570471, "lumo-energy": -0.03246, "polarizability": 78.2, "zpve": 0.154132, "hash": "6165403175300039138229597927868883887075359661681727200072516860677626726923724108107357844077366624898788131371051170411745983410150053600143242503102803", "id": "MD_6165403175300039138229597"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2724904243944418990223015
|
2724904243944418990223015946308690405080548795646315986998472172842678439947935585705749614878861460439186098650215180218828603136401789831790884596194084
| 2025-04-16T16:10:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.565394
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1035092660157853623392769
|
10350926601578536233927690416915278959849888971994275038577300754787616294163341711093179248094408353126478940518917615386057262143030833083097765775715566
|
12311971313165055296510806136852905961087617375535633636541993313910373097074748371265172595596134239034486700824990617936664136004296012961230805628745918
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2098223665,
0.0076329486,
-0.1866924207
],
[
0.0066325998,
0.0156231355,
-0.0826715875
],
[
-0.8169736371,
1.2923046575,
0.0058419649
],
[
-1.8585600289,
1.1884055931,
1.1346026328
],
[
-2.6454538999,
0.0139034422,
1.0036660103
],
[
-1.8674785162,
-1.1506473647,
1.0934076873
],
[
-1.5567639149,
-1.6706924515,
2.4775824522
],
[
-2.5884599177,
-2.3556540287,
1.597037146
],
[
-0.8331004317,
-1.2552804172,
-0.0200834115
],
[
-0.1509958246,
2.1472484898,
0.1464516682
],
[
-1.3489415132,
1.4179041149,
-0.946445815
],
[
-1.352598308,
1.1986600706,
2.1118662257
],
[
-2.5539652941,
2.0308975671,
1.1008667205
],
[
-0.6085058494,
-2.167581724,
2.6511712844
],
[
-1.931482427,
-1.094982249,
3.3164081584
],
[
-2.346088134,
-3.3196485865,
1.163223263
],
[
-3.6315142888,
-2.219579912,
1.8584126462
],
[
-0.1751483926,
-2.1174636586,
0.1076355781
],
[
-1.3604732084,
-1.3607873671,
-0.9786588331
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0741"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7818/MD_1232453232325095035817818.json
| null |
{"dipole-moment": 1.7838, "electronic-spatial-extent": 1120.6758, "enthalpy": -422.559621, "heat-capacity": 31.294, "homo-energy": -0.2381, "homo-lumo-gap": 0.22239, "internal-energy-298K": -422.560565, "lumo-energy": -0.01571, "polarizability": 75.68, "zpve": 0.157394, "hash": "12324532323250950358178180715923275140324705643504611639358046050112783986970795587124454710068681822855077439748210206588004370384974162840882375734798633", "id": "MD_1232453232325095035817818"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2726800317102257344190905
|
2726800317102257344190905201407860692210497444013384356678895428057179013296721333379283201068354443417331665063767881218808901418417765945964014416430045
| 2025-04-16T16:24:43
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.087644
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1024340074098658590909708
|
10243400740986585909097080987313405082718460695084542572509318341148411199366312914246011573989177491107438939749602177464307780784527758883523738378868281
|
2766060929738380216841640939123138192116740590478693552792293842240732223785816736801199395897899638617876844888445761370842836477147435810905106257745207
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6024347095,
0.5573807171,
-0.1886097709
],
[
0.2464387609,
0.3329969202,
0.1561674732
],
[
-0.4363264247,
1.5647771589,
0.7355326258
],
[
-1.8315956983,
1.2519263875,
1.0232554535
],
[
-1.6988404964,
1.7381340564,
2.3760539486
],
[
-0.1875223736,
2.0038764059,
2.2108784947
],
[
0.2774906435,
3.470660667,
2.1842031898
],
[
0.1071460003,
3.8588335934,
0.730667068
],
[
-0.2586392351,
2.8398278459,
-0.0465493883
],
[
2.0777495647,
0.7952059405,
0.6139479634
],
[
-0.2647581539,
0.0536282383,
-0.7717955339
],
[
0.1285083328,
-0.5063771603,
0.8579340283
],
[
-2.3045080713,
2.6370755896,
2.5521888785
],
[
-1.9786546783,
0.9715598006,
3.1078998884
],
[
0.4487269178,
1.3504705266,
2.8112582097
],
[
-0.3166961765,
4.1060172728,
2.8540862608
],
[
1.3205628128,
3.5827506241,
2.5084178398
],
[
0.2781428591,
4.8730265839,
0.3844922203
],
[
-0.4274634932,
2.8889427216,
-1.1161697997
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5295"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4024/MD_2038895290438352968704024.json
| null |
{"dipole-moment": 2.5981, "electronic-spatial-extent": 1054.3172, "enthalpy": -422.541301, "heat-capacity": 31.385, "homo-energy": -0.24119, "homo-lumo-gap": 0.25051, "internal-energy-298K": -422.542246, "lumo-energy": 0.00932, "polarizability": 75.22, "zpve": 0.157556, "hash": "2038895290438352968704024236865670986413766293965876081644235809362067183409734691371336773239393459835256038137569810768678825896909480031114475810567472", "id": "MD_2038895290438352968704024"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2730966176194507147606257
|
2730966176194507147606257717824951871621832513346289523730128243084825676539580503236497697778118750070636035424174961024331402290253346506738076591546142
| 2025-04-16T15:14:03
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.2402
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1980108695989776535409208
|
1980108695989776535409208958371021038155567258543291677009704492678677770308157814384896212054995459144976769422153349980901835885645743198699628603325213
|
8315427607503865548614224855732980433267130923233543976011807647345613041336313498174050878048461493709601452860648488015425461746034463915273634883121973
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3517854494,
0.9368569581,
3.5487782363
],
[
-0.4296913659,
-0.1773722167,
3.071598018
],
[
-0.1303071798,
0.1377392983,
1.6958601186
],
[
0.5863813901,
1.4542695456,
2.1161021813
],
[
-0.2843112805,
2.6375709715,
1.6355377981
],
[
-1.5648731679,
2.0382472728,
1.03224139
],
[
-2.7557464155,
1.6139623007,
1.9278888122
],
[
-2.6294256672,
0.2348652881,
1.5181878401
],
[
-1.3811270034,
0.5101359434,
0.8617109276
],
[
-0.2211892848,
1.5896602991,
4.2194893769
],
[
1.2575779146,
0.6006627332,
4.0698766871
],
[
0.4770735865,
-0.6468701772,
1.2303992096
],
[
1.6342782187,
1.5671582512,
1.8355674444
],
[
-0.4976431897,
3.3397060534,
2.4495093347
],
[
0.2515004876,
3.2057766008,
0.8684716766
],
[
-1.8925884484,
2.5679147878,
0.1366411244
],
[
-2.5946633032,
1.7351122322,
3.0065138668
],
[
-3.7351817767,
2.0263108542,
1.6611887484
],
[
-1.3459903239,
0.0830601632,
-0.1463957711
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0560"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3703/MD_7475391139643784313483703.json
| null |
{"dipole-moment": 3.33, "electronic-spatial-extent": 943.3033, "enthalpy": -422.512514, "heat-capacity": 27.57, "homo-energy": -0.23718, "homo-lumo-gap": 0.2855, "internal-energy-298K": -422.513459, "lumo-energy": 0.04832, "polarizability": 72.78, "zpve": 0.159738, "hash": "7475391139643784313483703191282553050495585151735024147739851856446394916713369984123778905124298083889230621222495563137774990878223029115563294714723390", "id": "MD_7475391139643784313483703"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9263296471225612630763913
|
9263296471225612630763913904317860976640691137991553310568324644906419086529162859774130203463595807224729497737141708115679098885476798783961216907483433
| 2025-04-16T21:17:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.736263
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1121644492502667576313170
|
11216444925026675763131700048217729994784457937227001868641233682660212806251119958423274311572361310717420269613210603762059570136428571923400880484434101
|
460919092544310506441206342397697310671504669960751306740231837635922213870986511123368943391453790495408806056140504074345909952646825381343619577517178
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.7996343473,
-0.2468654047,
0.2094278681
],
[
-0.86756065,
-0.5525363894,
-0.7791686622
],
[
-0.8429245837,
-1.9404002955,
-1.3790435069
],
[
-1.2874277331,
-0.7540595475,
-2.2109898987
],
[
-0.2424100491,
-0.107837239,
-3.1159736088
],
[
1.0027763701,
0.085770894,
-2.2149892707
],
[
0.4293102714,
0.2148945276,
-0.8073831952
],
[
0.6435951203,
1.3763238287,
0.0612800647
],
[
1.3008667934,
0.124662084,
0.3221328584
],
[
-1.4981464187,
-0.6626054434,
1.0255714708
],
[
0.1010859332,
-2.4337470319,
-1.5866898872
],
[
-1.6335912301,
-2.5982635473,
-1.0356772966
],
[
-2.3354984313,
-0.6933361122,
-2.4800545616
],
[
-0.0206455459,
-0.7055352422,
-4.0060769175
],
[
-0.6145211187,
0.8633316601,
-3.4609485769
],
[
1.6591192892,
-0.7899616949,
-2.2547974966
],
[
1.6056229598,
0.9499038031,
-2.5023475289
],
[
1.2960514672,
2.1819643517,
-0.2739619818
],
[
-0.1240216968,
1.6579316289,
0.7782966377
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2072"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8614/MD_3260508807211557281458614.json
| null |
{"dipole-moment": 0.9654, "electronic-spatial-extent": 1017.9831, "enthalpy": -422.529906, "heat-capacity": 31.737, "homo-energy": -0.24815, "homo-lumo-gap": 0.32504, "internal-energy-298K": -422.53085, "lumo-energy": 0.07689, "polarizability": 74.34, "zpve": 0.157459, "hash": "3260508807211557281458614466643873125263721644596177339567223744719289070958430616017056511927575423290242066642791893045270584185638378701087226102337626", "id": "MD_3260508807211557281458614"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9259334385732627551251620
|
9259334385732627551251620405120046459152312868916826960170531186701182511352602616856740577026893386315854679013933284495590316642618913714712077982112894
| 2025-04-16T17:59:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.797579
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9043200962557445255828590
|
9043200962557445255828590791061401999260962217060663696243332683090862017021658295116615090180849110592670946861918915311825906883662097735443116702070268
|
2926615223420899625470749446130742021018288501628100659165257706875564539415032485965370759248797136140288758424919165296434198868507941457626742781565218
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3428133121,
-0.1918693728,
0.0469680627
],
[
-0.0509660716,
-0.1377558339,
0.2910251431
],
[
-0.464362845,
0.6769845564,
1.3819568566
],
[
-0.2705954243,
-0.0433957801,
2.7555196433
],
[
-1.660986995,
-0.7072576103,
2.5767329074
],
[
-2.0055835897,
0.3885646823,
1.5283377811
],
[
-2.7029903972,
0.0689411686,
0.3687932428
],
[
-0.0214995272,
2.056799309,
1.253898487
],
[
0.3268133162,
3.2055247232,
1.1739015562
],
[
1.8941369635,
-0.5963502287,
0.9066985779
],
[
1.4826977382,
-0.8582332297,
-0.8068948964
],
[
1.7443630983,
0.7995434306,
-0.1944507671
],
[
0.5995035491,
-0.6981512555,
2.8281929777
],
[
-0.2433102657,
0.6757954041,
3.5766939327
],
[
-1.5860366477,
-1.6875765752,
2.1007535903
],
[
-2.3075731138,
-0.7816753092,
3.4527009524
],
[
-2.5037382493,
1.2415084896,
1.9962975648
],
[
-2.0851939539,
-0.4268338395,
-0.185023591
],
[
0.6281706431,
4.2213493512,
1.0990880685
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4931"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1772/MD_3185446843284960415981772.json
| null |
{"dipole-moment": 2.33, "electronic-spatial-extent": 1146.2198, "enthalpy": -422.491382, "heat-capacity": 36.009, "homo-energy": -0.24971, "homo-lumo-gap": 0.28102, "internal-energy-298K": -422.492326, "lumo-energy": 0.03131, "polarizability": 78.09, "zpve": 0.154232, "hash": "3185446843284960415981772641611267594248338932043276062116027110789884462058682216452572182453409325918483053400836103531932788657416726110385199922621200", "id": "MD_3185446843284960415981772"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2751653681143250324004905
|
2751653681143250324004905346834840201921890634225031682131084630748426052073314686832372760288495381261014647729755483376856765432525567163782146797257235
| 2025-04-16T17:18:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.954834
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1068487728463056586973253
|
10684877284630565869732539325607675916998109072556983885002891270520566987753765423003568051311821290712802900733310414577743289185504837980977648941309145
|
10133204205437056648416722885423645152314294887940382574662586551297490601831333916549328028031562780827848925692106509840505242244679798490904012267456122
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.7979216397,
-1.6475659045,
-0.516546294
],
[
2.4387898609,
-0.4293134797,
0.2709095112
],
[
3.169919492,
0.2340629269,
1.4716112729
],
[
2.0623173513,
1.1840066015,
0.9809125224
],
[
2.4775980546,
0.9091480542,
-0.4038561379
],
[
1.0539440498,
-0.0238671962,
0.8823473932
],
[
-0.1297293294,
0.1524187671,
-0.0649110512
],
[
0.5957624268,
-0.6945312859,
2.1520514087
],
[
1.0477404499,
-1.7178635885,
2.6062218702
],
[
2.7120146982,
-2.528366956,
0.1262841584
],
[
2.1253388742,
-1.7707505239,
-1.3709396628
],
[
3.8242119267,
-1.5774620839,
-0.8885980503
],
[
3.0861326369,
-0.2327821268,
2.4524557351
],
[
4.1786572511,
0.577269427,
1.24122893
],
[
1.8539736983,
2.2210073622,
1.2461365748
],
[
-0.9401511248,
0.7095865781,
0.418405267
],
[
0.1916708247,
0.6968931319,
-0.9534249316
],
[
-0.535790572,
-0.8175236868,
-0.372261501
],
[
-0.2541697191,
-0.1772385667,
2.6568326748
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1805"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6535/MD_7807594898853780653196535.json
| null |
{"dipole-moment": 1.0852, "electronic-spatial-extent": 1035.3103, "enthalpy": -422.498599, "heat-capacity": 33.951, "homo-energy": -0.23998, "homo-lumo-gap": 0.20766, "internal-energy-298K": -422.499543, "lumo-energy": -0.03232, "polarizability": 76.15, "zpve": 0.153846, "hash": "7807594898853780653196535969756023937283362980440774318311194900303468467228766249162528225472918566830711622537550149289887903340065122743342728745765125", "id": "MD_7807594898853780653196535"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2757512645318748601712543
|
275751264531874860171254354297431641146429872794282089751663247684819526711637134944814602130448772112213465955997979673274885536980222208347096335365244
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.022037
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2679138340606927395102863
|
2679138340606927395102863363478269608248850339573465684831676453003763558721971572853451005527563827956084498593649908069362179048161761053568993373838832
|
10428318145069512432765933388566334948907351546744533434314418672192420521530577739907204925061007135311767899459668106790423064335809171566811134801929291
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.1176267149,
-1.1853744015,
1.2305413166
],
[
1.8797357076,
-0.2323351297,
0.050942773
],
[
2.1327867524,
-0.8979151005,
-1.2907791942
],
[
1.4815589964,
-0.214755389,
-2.5148260273
],
[
1.8990211025,
-0.9131455928,
-3.7623460526
],
[
2.2517549447,
-0.5387562166,
-4.8464282607
],
[
1.4965698933,
-2.3150782622,
-3.2241940392
],
[
1.0208953471,
-1.6173353353,
-1.9515564262
],
[
-0.1606532189,
-2.0139245612,
-1.3726671063
],
[
1.4617617058,
-2.0613569851,
1.1791069945
],
[
3.149067565,
-1.5522933599,
1.2333095005
],
[
1.9381699314,
-0.6835214112,
2.1857674424
],
[
0.8559924073,
0.1658211435,
0.0868747626
],
[
2.5336542858,
0.6422804882,
0.1451658156
],
[
3.1476182727,
-1.2844602859,
-1.3951160874
],
[
1.0809243554,
0.7884173702,
-2.4252969314
],
[
0.6653570192,
-2.7103274819,
-3.8154923396
],
[
2.2713057443,
-3.0811105849,
-3.1218313226
],
[
-0.2392446669,
-1.6204853043,
-0.4973414179
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5431"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3329/MD_2614060232508149919743329.json
| null |
{"dipole-moment": 4.3583, "electronic-spatial-extent": 1311.3601, "enthalpy": -422.536997, "heat-capacity": 34.409, "homo-energy": -0.235, "homo-lumo-gap": 0.23101, "internal-energy-298K": -422.537941, "lumo-energy": -0.00399, "polarizability": 77.69, "zpve": 0.154813, "hash": "26140602325081499197433293950339233350442414714398436141471775161762880927859407792771661295752966598773328577432111231602518634943691383649352811665037", "id": "MD_2614060232508149919743329"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2758822635069553626059692
|
275882263506955362605969282367152577246481948532549496300039509255778849525567176523909359045164699132945912417042441797026956953252112215354789528660709
| 2025-04-16T15:43:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.56563
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1129189714556736544087273
|
11291897145567365440872730456758782706849573399774703943168365304800965957308685653649912085457895164193402072721843874601083303331194009607002923186222410
|
11391717211999372608273415082446923071147331276081957859527033006582427580188489462799689741702715270988857785997782217996422370020320361045611825188903197
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3620028204,
-0.176141933,
-0.0077459507
],
[
-0.0436287673,
0.0591652167,
0.0153789803
],
[
-0.5134286609,
0.754220651,
1.1338483195
],
[
-0.1179079571,
2.2167928598,
1.1475987993
],
[
-0.5416763961,
2.8660772338,
-0.0358078052
],
[
-1.8756172436,
0.3494870591,
1.580267495
],
[
-0.6697260529,
0.0118429447,
2.4618010302
],
[
-0.2540792082,
-1.3503779602,
2.6134052383
],
[
0.0931792881,
-2.4917401043,
2.7708920206
],
[
1.6912621211,
-0.6971508687,
0.8969233902
],
[
1.5508806327,
-0.8097031367,
-0.8768336704
],
[
1.9336382028,
0.7543521166,
-0.1203815718
],
[
-0.5958759974,
2.7252296699,
1.9911131462
],
[
0.9713134186,
2.3127732945,
1.2866283409
],
[
-0.3865411601,
2.2415678863,
-0.7547614287
],
[
-2.5609937271,
1.1141120418,
1.9272470729
],
[
-2.3264360483,
-0.4838362235,
1.0554955979
],
[
-0.5450112481,
0.6247265064,
3.3510494022
],
[
0.3967580234,
-3.5006758343,
2.9011832831
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4902"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0617/MD_4154178441224361042600617.json
| null |
{"dipole-moment": 1.3884, "electronic-spatial-extent": 1260.1579, "enthalpy": -422.481866, "heat-capacity": 36.763, "homo-energy": -0.23894, "homo-lumo-gap": 0.28018, "internal-energy-298K": -422.48281, "lumo-energy": 0.04124, "polarizability": 78.71, "zpve": 0.153812, "hash": "4154178441224361042600617226860562654578485304208509170062282270774502971470724111051035041408251757391758028219673741051421183087707991297323141606551489", "id": "MD_4154178441224361042600617"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2746980524290725702876781
|
2746980524290725702876781670713386161437600643148326810778629860006514637592082105728054457024874768539871488991049183786419714883581806121097829438586079
| 2025-04-16T21:13:01
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.160108
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3888755120825239090694701
|
3888755120825239090694701712924077494093609250055137852677294643601591726260173917104193445383810063196934067793521993642807318928793810254752260124462592
|
7063198062201006650936175905938118431979512776430196582064083562584938091018671178726120100966292801932963968354914411949400938945524798081755469600354758
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.1174995163,
-1.1382645912,
0.2338688071
],
[
-4.1159198458,
-0.007403403,
0.1301380929
],
[
-3.1433788492,
0.0093896386,
-1.0697219386
],
[
-2.0384344035,
-0.037417171,
0.0033427096
],
[
-0.8922287951,
-1.0848568259,
-0.0365271038
],
[
0.0963828674,
0.0802827681,
-0.1949808335
],
[
1.2449669037,
0.1581381557,
-0.5203940494
],
[
-0.9948500354,
1.1123796496,
0.127102963
],
[
-3.0058528543,
-0.1621964877,
1.0551417639
],
[
-5.5652984871,
-1.1619521619,
1.2322587644
],
[
-5.9215633925,
-1.0042815303,
-0.4981532009
],
[
-4.6346684775,
-2.1032634853,
0.0507097558
],
[
-4.6130458163,
0.9574957133,
0.2981599701
],
[
-3.1981651824,
-0.8823328778,
-1.6986703999
],
[
-3.1636272985,
0.8991941619,
-1.7010276688
],
[
-0.7809096547,
-1.5805129145,
0.9345508098
],
[
-0.9028514219,
-1.8425725407,
-0.8245544819
],
[
-0.9229811779,
1.4668087814,
1.1614606969
],
[
-1.0784485927,
1.9735315807,
-0.5411307865
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3857"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0572/MD_9523270428426018237760572.json
| null |
{"dipole-moment": 3.1738, "electronic-spatial-extent": 1360.2315, "enthalpy": -422.542518, "heat-capacity": 32.855, "homo-energy": -0.23542, "homo-lumo-gap": 0.21322, "internal-energy-298K": -422.543462, "lumo-energy": -0.0222, "polarizability": 76.32, "zpve": 0.154693, "hash": "9523270428426018237760572261450643675107989031445827793452840187344165815899303628799186500099353166341631672532624243068696366050614754293574448703451529", "id": "MD_9523270428426018237760572"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2731339711855546691579414
|
2731339711855546691579414982134468734280810938793052486914754577198847226436835753115111026960239155878828799243099208503578903548116269311275442350944772
| 2025-04-16T21:27:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.3293
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6186428048368772127924037
|
6186428048368772127924037865922378157454096920308863412842628798477805372192768432954995911067692195320099490447124979906868978402849843927876284462512554
|
12079657289045181924964309654894618912656240551032720526921561454727216834302033085766589647886962316811232615678934269272575918240241550376046974135931209
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-4.3996094143,
3.5280697303,
-1.6345734929
],
[
-3.8825508901,
2.6159744389,
-1.0454797536
],
[
-2.5049098223,
2.6370121175,
-0.4263529817
],
[
-2.5364827965,
2.2969668684,
1.0872313396
],
[
-1.2393452298,
1.4901453081,
1.3807026049
],
[
-0.4712101041,
1.400052806,
0.0367211841
],
[
-1.5798733074,
1.556087507,
-1.0259482043
],
[
0.2785426745,
0.096698849,
-0.1067265753
],
[
1.4598871883,
-0.0136245097,
-0.3032366786
],
[
-4.41422271,
1.6415109549,
-0.9108985185
],
[
-2.0759613741,
3.6288176788,
-0.5950797649
],
[
-2.6091131746,
3.2045793953,
1.6903179472
],
[
-3.4208058912,
1.6931692413,
1.3209812504
],
[
-0.6244165316,
1.9533867426,
2.1553274149
],
[
-1.4904334019,
0.4847700464,
1.737963665
],
[
0.2513933408,
2.2158788615,
-0.056212096
],
[
-1.1932981773,
1.8235291925,
-2.0121656151
],
[
-2.1309224085,
0.6099285448,
-1.1303289899
],
[
-0.3767900802,
-0.8044630336,
-0.0131533855
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0848"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1295/MD_1119669092526451034281295.json
| null |
{"dipole-moment": 2.1968, "electronic-spatial-extent": 1535.1565, "enthalpy": -422.582113, "heat-capacity": 32.087, "homo-energy": -0.25193, "homo-lumo-gap": 0.21614999999999998, "internal-energy-298K": -422.583057, "lumo-energy": -0.03578, "polarizability": 78.16, "zpve": 0.156027, "hash": "11196690925264510342812954409454338946214221903107298836064189012000883849873933765954401832731725179618714676237781628763143867556141143930943421516905802", "id": "MD_1119669092526451034281295"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2734510819081317294587012
|
2734510819081317294587012213399818334722106026313630892917631491538542749006464116960659138271566377751482803218079627265909761754066836838409960777050883
| 2025-04-16T21:52:07
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.299548
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4159037614306379387822056
|
4159037614306379387822056721904054484892197997415463859929158632979507833907632655149892621172651793879969721587734877777707106906517216444046138385925065
|
6968530701904912619680473783067684867321298064158370057655449496364788085336964505326537630656015298720585157263402017577491196826471176612788052680180546
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5736049413,
0.5246371671,
0.6891703657
],
[
-0.822069929,
0.591627239,
0.8880387982
],
[
-1.2640823115,
-0.0352782334,
2.2375048
],
[
-0.6873552214,
1.2585839301,
2.9082558262
],
[
-1.2715638285,
1.8978219284,
1.5849915695
],
[
-0.7856335509,
3.0747196328,
1.0131985953
],
[
-2.7839262568,
1.7126471723,
1.82500691
],
[
-3.5559088796,
0.6580301156,
1.0683657435
],
[
-2.775953253,
0.2701280263,
2.3036553183
],
[
0.8376610033,
1.3742305394,
0.3158404183
],
[
-1.3393414465,
0.284428625,
-0.0243810782
],
[
-0.9262736919,
-1.0309108003,
2.5194709444
],
[
-1.1348356299,
1.5711550269,
3.8555126468
],
[
0.4002760687,
1.2798083025,
2.9476177245
],
[
-0.9314378675,
3.8057212044,
1.6224442484
],
[
-3.3156422562,
2.4998198957,
2.3504630822
],
[
-4.632416173,
0.6953106911,
1.2075798313
],
[
-3.2717151206,
0.3368358194,
0.0743527749
],
[
-3.3168117967,
-0.0416352525,
3.1903194209
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3012"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7628/MD_8936995022891177584917628.json
| null |
{"dipole-moment": 2.2306, "electronic-spatial-extent": 971.2439, "enthalpy": -422.514531, "heat-capacity": 31.768, "homo-energy": -0.24641, "homo-lumo-gap": 0.30983, "internal-energy-298K": -422.515475, "lumo-energy": 0.06342, "polarizability": 73.61, "zpve": 0.157995, "hash": "8936995022891177584917628672209832092042456092212063336690267213813047362650464992989703182657573096738949993633568623582489666022167026437414589208130098", "id": "MD_8936995022891177584917628"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2734646864629255068521370
|
2734646864629255068521370650551123163076588356477248676703229300403665047046714399821832184420711160939353087386078649187881835894599833633417804473624708
| 2025-04-16T15:09:28
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.924611
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1229064152935777125267683
|
12290641529357771252676839967700340277179371314964515449908659930140875735642123782622886299878186080251748092652177700185726390834974720693265413934679459
|
12867452704319822941107335403502155480053566340540061964914368139171471972066955639605093281933475014124359282245046895307629225234477512795340316561815930
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.235182865,
-0.0081330769,
-0.1105855479
],
[
1.2845652248,
-0.0464188901,
-0.179353053
],
[
2.0810935516,
-0.4694487207,
1.0797827681
],
[
1.9815353323,
0.9582864427,
1.7102451867
],
[
3.4131701407,
1.0859203822,
1.9610001091
],
[
3.3146587823,
0.3946767323,
0.6662072639
],
[
4.6112835733,
0.073612478,
-0.0094423634
],
[
5.3600265222,
1.2518244641,
-0.2441743446
],
[
2.0842426734,
1.2297399488,
0.1786007795
],
[
-0.5874346737,
0.4750739349,
0.8070064691
],
[
-0.6529562102,
0.5447865927,
-0.9589052385
],
[
-0.6563662656,
-1.0190404748,
-0.1369138854
],
[
1.6189558715,
-0.535510756,
-1.101612232
],
[
2.1020642888,
-1.4191617496,
1.6157905291
],
[
1.2939312379,
1.354091496,
2.4556950119
],
[
5.1692591242,
-0.6465273412,
0.6104595099
],
[
4.4247110951,
-0.3950584757,
-0.9816617614
],
[
5.347602294,
1.7501470477,
0.5819344667
],
[
2.1159375323,
2.2027521155,
-0.3115333479
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5200"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8907/MD_7558617151851088123128907.json
| null |
{"dipole-moment": 2.193, "electronic-spatial-extent": 1186.1883, "enthalpy": -422.461871, "heat-capacity": 32.091, "homo-energy": -0.23692, "homo-lumo-gap": 0.30444, "internal-energy-298K": -422.462815, "lumo-energy": 0.06752, "polarizability": 75.14, "zpve": 0.155796, "hash": "7558617151851088123128907660101895676725018413987895165792463804823642357780631457913079286477287910164439236067678191923896287144994095720081365590818794", "id": "MD_7558617151851088123128907"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2735224960234604356558616
|
2735224960234604356558616212745371112031013834091008726645486845738908898074412367763714195382999109866529590331539869952386757775514616988120945213125429
| 2025-04-16T19:06:05
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.480648
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1369530071303267116913225
|
136953007130326711691322526336178094018459703471611469598648550290334913510275536735653048537920194804840508177189038119012341768248120948286271565455968
|
747244493295419588723139631180007630131619949230204408785564734270070852361962853065868283351486777617179303032676393178664030814525967817307683261975820
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6236700815,
0.9227333587,
-0.0378219931
],
[
0.2808122925,
0.4813974733,
0.0301494871
],
[
-0.3455849596,
0.7740858313,
1.2420180364
],
[
-1.7890666948,
0.2566298249,
1.3172271342
],
[
-2.2866359829,
1.5708714834,
1.6528541525
],
[
-0.9964856741,
2.1754485827,
1.4199568673
],
[
-0.5855117905,
3.0531696833,
2.6044492235
],
[
0.6903047017,
3.7236370497,
2.3930720567
],
[
1.7454354207,
4.2632848524,
2.1898338834
],
[
2.2410403772,
0.4453393528,
0.7384396358
],
[
2.0040128514,
0.6367821791,
-1.0209626542
],
[
1.7053028469,
2.0115577243,
0.0809530026
],
[
0.2861047589,
0.4863299077,
2.095866294
],
[
-2.1553278009,
-0.0915370189,
0.3441248958
],
[
-2.0235946118,
-0.4830376153,
2.0895929689
],
[
-0.9830948543,
2.7551709731,
0.4873545646
],
[
-1.3784206592,
3.7935932167,
2.7690461912
],
[
-0.5484146556,
2.4345161139,
3.5097889817
],
[
2.6735135031,
4.753556897,
2.0289672417
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5841"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1419/MD_3088162924590045858491419.json
| null |
{"dipole-moment": 1.7258, "electronic-spatial-extent": 1319.5906, "enthalpy": -422.478247, "heat-capacity": 34.595, "homo-energy": -0.25014, "homo-lumo-gap": 0.29175999999999996, "internal-energy-298K": -422.479191, "lumo-energy": 0.04162, "polarizability": 77.2, "zpve": 0.154275, "hash": "3088162924590045858491419262162776179659860117562934934049890218993086048251966453759893785400076617353877691913790118629336604027041266956975319363098007", "id": "MD_3088162924590045858491419"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2736591612151904184482576
|
2736591612151904184482576132852914215120355868029028024409531294280637852579775135989873041124725607368621944573333808185378572624836422256367850498113421
| 2025-04-16T19:01:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.337154
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1332421003322138729071837
|
13324210033221387290718376720016325774444478134534597058521669952270854206824306600070311781961473170106701739254690983138870873150726704190676907278214351
|
9486637820608775488073823901791714312275376926334407673121188668659755013243247715379567895648846491942430687270962918750230219171979453763606289231300959
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.3787052582,
-0.1473785994,
-0.1403282244
],
[
-0.0364514542,
-0.1119532203,
0.0104439308
],
[
-0.4509584821,
0.5422440668,
1.1327817851
],
[
-1.937809779,
0.8555430704,
1.4661004786
],
[
-1.1617361557,
1.4374434471,
2.7078467043
],
[
-1.7207415049,
2.1333487837,
3.9132413192
],
[
-0.3050570276,
0.1242118532,
2.6543920817
],
[
-0.1687530047,
1.9671506223,
1.6557845025
],
[
0.4713197585,
2.9448330643,
1.4083646839
],
[
1.8499738982,
-0.7298960727,
0.663139489
],
[
1.5802276072,
-0.6329287675,
-1.0966730018
],
[
1.801998618,
0.8637572162,
-0.1459027189
],
[
-2.4619346914,
1.5607022539,
0.8180375331
],
[
-2.5426971161,
-0.0264257744,
1.6904915233
],
[
-2.4138925545,
1.489558588,
4.4639578463
],
[
-0.9179641058,
2.4286787485,
4.5964333226
],
[
-2.2598691159,
3.0405256089,
3.6220248523
],
[
0.6868444433,
0.1514316512,
3.1100742864
],
[
-0.8560726915,
-0.7824335702,
2.9154803061
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4996"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4355/MD_1538380447180960296004355.json
| null |
{"dipole-moment": 2.3107, "electronic-spatial-extent": 1173.8512, "enthalpy": -422.511705, "heat-capacity": 33.706, "homo-energy": -0.22347, "homo-lumo-gap": 0.23408, "internal-energy-298K": -422.51265, "lumo-energy": 0.01061, "polarizability": 76.63, "zpve": 0.155067, "hash": "1538380447180960296004355075746515479289378365889439025666767832358863944420790558992614293347113391576928804372908579910433863972424358731207821321254299", "id": "MD_1538380447180960296004355"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2736869589460801851296447
|
2736869589460801851296447705426374749892835873629153903724910018315404033914007559566120884681300748138762196771750500344751951524013884569944236393394133
| 2025-04-16T18:54:58
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.704753
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1836275395486840624154409
|
1836275395486840624154409620594784847828928163261296211847417558288095636622628928538097707187621275576823683410755060666347372392331567344875754224951302
|
8721375044389620153951760513944299390496281950962352541860353019046947896657263798435576793274556171554493810532179387683024593990121060498600734972387239
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0144795508,
-0.1727774499,
0.0882800827
],
[
1.4948190494,
-0.1307056499,
0.0429489013
],
[
2.2494616889,
0.2215907324,
1.3156534394
],
[
2.2584625305,
1.1747690577,
0.1460115436
],
[
1.5787939659,
2.3913887586,
0.1850722793
],
[
3.4522473912,
1.0750064368,
-0.7892784397
],
[
4.4018590655,
0.0580712652,
-0.4396476128
],
[
3.4323283515,
-0.2331818751,
-1.4587424877
],
[
2.2145625526,
-1.0186538323,
-0.9874500658
],
[
-0.4035237351,
0.6247834238,
0.7265481331
],
[
-0.4444252753,
-0.0369625496,
-0.9106704625
],
[
-0.3746309281,
-1.1309559178,
0.480196507
],
[
1.6307271159,
0.509414888,
2.1604129591
],
[
3.1688044479,
-0.2966415763,
1.5586518832
],
[
1.9896528325,
2.944181399,
0.8585066399
],
[
3.8567778078,
1.984762063,
-1.2248998661
],
[
3.8493033218,
-0.4123130208,
-2.447245127
],
[
1.5545230063,
-1.1951794926,
-1.8452815931
],
[
2.4945174516,
-1.9987663103,
-0.5857747138
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1873"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3363/MD_8186425660173191346133363.json
| null |
{"dipole-moment": 0.6819, "electronic-spatial-extent": 1014.1762, "enthalpy": -422.528507, "heat-capacity": 32.513, "homo-energy": -0.24429, "homo-lumo-gap": 0.31978, "internal-energy-298K": -422.529451, "lumo-energy": 0.07549, "polarizability": 73.93, "zpve": 0.156457, "hash": "8186425660173191346133363480293431373143041138054170922996762169997029324281606280025669425138825020898781119889908203107799004832609239552041285303047413", "id": "MD_8186425660173191346133363"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2737685652960437900283141
|
2737685652960437900283141823118292309651869975695558953675407222696699157473843243751006982368610040147223966754450204053247784846057183822203444797954191
| 2025-04-16T21:23:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.328356
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2339813277906084256644924
|
2339813277906084256644924697602848913497896662559426653059995059264476468019586289607000920532286838810672701703220488462246429045269725991586973702454272
|
2164539281625226649321421783490300790290804104289542757044727862852030612819630984115971770256247350281668600911699789821103799068522904721891768193470997
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0267911545,
4.2364765113,
1.1615515951
],
[
-1.6728682427,
2.9312634679,
1.6517875361
],
[
-1.8293575872,
2.9248087615,
3.1793658055
],
[
-0.8630635667,
1.7335257486,
1.1820608647
],
[
-1.1214116489,
1.1481147619,
-0.1560229932
],
[
-0.1283596071,
0.125010885,
-0.441032283
],
[
-0.6237114484,
-0.6541554642,
0.6053171078
],
[
-0.3004050785,
-1.758895193,
0.8934611775
],
[
-1.6133261456,
0.388120676,
1.0497041708
],
[
-0.0224066454,
4.3565387482,
1.5832241718
],
[
-0.935557525,
4.2543958862,
0.0713072209
],
[
-1.6215678913,
5.1027285386,
1.4673888157
],
[
-2.6746602286,
2.8569133596,
1.2050207603
],
[
-2.3130019445,
2.0082185301,
3.5300111139
],
[
-0.8519386523,
2.9952195654,
3.6699891091
],
[
-2.4314047088,
3.7757855118,
3.5126563577
],
[
0.1651468496,
1.7008686253,
1.5383735738
],
[
-1.651578156,
1.5755461629,
-0.995381551
],
[
-2.6031933481,
0.225316487,
1.4499656466
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1292"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6488/MD_8680057168689123868286488.json
| null |
{"dipole-moment": 4.6269, "electronic-spatial-extent": 1409.0886, "enthalpy": -422.548775, "heat-capacity": 33.06, "homo-energy": -0.2743, "homo-lumo-gap": 0.27797, "internal-energy-298K": -422.549719, "lumo-energy": 0.00367, "polarizability": 76.21, "zpve": 0.155515, "hash": "8680057168689123868286488765800894385412499750615129480061262128357211161286597349867031740603674177756785973415795927380379088464359847520181945536259533", "id": "MD_8680057168689123868286488"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2748836282283993840085293
|
2748836282283993840085293186428594144951290927396482527300905698402339266759139074559421676362998459824855210305159811751829550515596886483628310038109374
| 2025-04-16T15:45:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.776936
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2781369455156424959016946
|
278136945515642495901694671346380640556774463520506246121330585165112466947955660789940353774829080165557790346160483189429689936610583161759630475649616
|
9362584461257839354119330108047843413547374700701295335779821657792748130426379001545897671489106474851904413745587840915520308899917778899369533023264767
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6489750669,
2.0027609925,
0.9536133553
],
[
-0.3118680213,
0.6221407865,
0.8334479739
],
[
-0.1749092249,
-0.0792198818,
2.2039871552
],
[
-1.5876437976,
-0.6194685563,
2.536231279
],
[
-2.218364408,
-0.9181482873,
1.1840898426
],
[
-1.4055499054,
-1.664218871,
0.1859397078
],
[
-1.4181791561,
-0.1438611441,
0.1137291568
],
[
-2.1274784505,
0.4730208066,
-1.032944528
],
[
-3.0161768002,
-0.0696784836,
-1.6515592842
],
[
-1.4782272096,
2.0662909799,
1.4410328457
],
[
0.6343382852,
0.6219632673,
0.283490485
],
[
0.5437680126,
-0.9012558593,
2.1353536482
],
[
0.2074737932,
0.6195348109,
2.9514508553
],
[
-1.5495885256,
-1.4991855948,
3.1867105661
],
[
-2.1838166444,
0.1359144554,
3.0623289841
],
[
-3.2976107232,
-0.9580321167,
1.0880556373
],
[
-0.4876629454,
-2.1551086154,
0.4912961811
],
[
-1.945719154,
-2.146723754,
-0.6208149894
],
[
-1.7913234378,
1.498210655,
-1.2888517518
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4501"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6491/MD_1063157644936967972826491.json
| null |
{"dipole-moment": 3.0741, "electronic-spatial-extent": 1096.531, "enthalpy": -422.56678, "heat-capacity": 32.133, "homo-energy": -0.24331, "homo-lumo-gap": 0.22139999999999999, "internal-energy-298K": -422.567724, "lumo-energy": -0.02191, "polarizability": 75.47, "zpve": 0.157423, "hash": "10631576449369679728264918462139366480308569124892174382041499428402828587913017806458321290502163153852358931711400352882329953337513583058233262358948642", "id": "MD_1063157644936967972826491"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2748135163383056852224869
|
2748135163383056852224869174488677366115579120181707365746424684618991140239040384197986672764741747288048217099195106798356299484492689125520877169242598
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.826025
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5402110916009584651016160
|
5402110916009584651016160950421121938697253994007709389725570831878285001691363517203144917003417007685140303880192752483183912280526664087005144184072976
|
7864795699632831556371883536765145788332810838913015159863959006661440362773412414557386301346940237460543228918144450591641440745476613444765457653741034
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0845450402,
0.3335532684,
0.011146956
],
[
1.5765815916,
0.0732318415,
0.1079043591
],
[
2.4633186295,
1.2309059801,
-0.4574318465
],
[
3.4271096685,
0.5821530657,
-1.2879137726
],
[
3.3044533491,
-0.7991163992,
-0.9632291919
],
[
1.9214207321,
-1.0006589902,
-0.784791705
],
[
4.0473690547,
-1.1090213606,
0.3237651684
],
[
3.4374928145,
-0.8831292383,
1.4853957455
],
[
2.030802201,
-0.3343976661,
1.5239451355
],
[
-0.2006359301,
1.1768326352,
0.6485881914
],
[
-0.1942163916,
0.5651983236,
-1.0203225191
],
[
-0.4812953279,
-0.5451424053,
0.3336964408
],
[
1.8865416103,
1.9231510234,
-1.0789479637
],
[
2.9537098604,
1.7968438836,
0.3437697462
],
[
3.6464994112,
-1.3870992564,
-1.8175434944
],
[
5.0675200451,
-1.472333761,
0.2594655845
],
[
3.9297584947,
-1.0893413635,
2.4320491376
],
[
1.3417791482,
-1.084560855,
1.9367457583
],
[
1.9779044086,
0.5320633442,
2.1962852199
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2279"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2837/MD_1218406394188582193862837.json
| null |
{"dipole-moment": 1.8615, "electronic-spatial-extent": 952.8841, "enthalpy": -422.57106, "heat-capacity": 30.035, "homo-energy": -0.24095, "homo-lumo-gap": 0.24979, "internal-energy-298K": -422.572004, "lumo-energy": 0.00884, "polarizability": 74.32, "zpve": 0.15869, "hash": "12184063941885821938628378007582163449871918130116284124551568562277437137742332638021710183287616106789135328196268602237008790775860601320403724044150263", "id": "MD_1218406394188582193862837"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2739488601370394953988653
|
2739488601370394953988653664980326815912676864707235376018303288736105013764675060358239546609406944523607253097497538542950085644811466270904075600655912
| 2025-04-16T15:42:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.259139
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5938987151103483703687422
|
5938987151103483703687422925726576275959334366950357131934615728617271812311938875845117060582357111453358898601388296787088632880389247513174165670918277
|
4971749201020167957947132514669112557551176483319753181492401555425082515302308662824609649213551249393581997895080691257932383019334868590131200768508358
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.7674500803,
2.0749110688,
1.7854460022
],
[
-2.3503890749,
1.328600937,
0.5611092777
],
[
-2.922553645,
1.2406091527,
-0.8273084183
],
[
-3.0005303319,
-0.2906126053,
-0.8001392709
],
[
-1.9057542792,
-0.2052717735,
0.2742301071
],
[
-1.7166104641,
-1.2173955252,
1.1841695367
],
[
-0.6630192923,
0.3618143135,
-0.460882568
],
[
0.4486355257,
0.4412867586,
0.4238697932
],
[
-1.450896939,
1.6496635687,
-0.6222950518
],
[
-3.6537114065,
1.6212629467,
2.2434200857
],
[
-1.9781626444,
2.0874633815,
2.5467745498
],
[
-3.0124952387,
3.1160790696,
1.5472070999
],
[
-3.6155906732,
1.9296147906,
-1.2928888307
],
[
-3.9532535329,
-0.628911469,
-0.3834939733
],
[
-2.768516692,
-0.8600872734,
-1.7080005405
],
[
-0.7950725447,
-1.1388884829,
1.474030901
],
[
-0.3082072354,
-0.1794088285,
-1.345051899
],
[
0.2901051586,
1.1835390539,
1.0191081557
],
[
-1.0835207699,
2.6145930862,
-0.9513191167
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2863"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0137/MD_1282317964811292249030137.json
| null |
{"dipole-moment": 2.0366, "electronic-spatial-extent": 995.0879, "enthalpy": -422.511624, "heat-capacity": 33.067, "homo-energy": -0.24181, "homo-lumo-gap": 0.30352, "internal-energy-298K": -422.512568, "lumo-energy": 0.06171, "polarizability": 74.96, "zpve": 0.156506, "hash": "12823179648112922490301375851784872594507735956861392528930909390825821442715822916341106152381204855725510696393476283323417223632245470980127127862915231", "id": "MD_1282317964811292249030137"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9274309112014347334815177
|
9274309112014347334815177935516261799190942811360441132514313064429110062263649795925553769746271885090563173257931335588111329978036949414909050955892010
| 2025-04-16T16:49:26
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.49215
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1233759740709181717515449
|
12337597407091817175154498090169190701227016400182497911303146171363271604686304637329969715056892357432943487568752449069898996931710742462111691059149465
|
6685184452665175924612213236800262060536330173203910878983270769275006887636694860491218472649421870161385133626341939968543397506322872933436203934038689
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2806721018,
-0.3336600782,
0.9382864545
],
[
1.5908070414,
-0.1027077609,
0.2130379958
],
[
1.4463683124,
-0.3235853067,
-1.2188950564
],
[
2.5112887868,
-1.2987604231,
-1.2346454414
],
[
2.7427228462,
-1.1461481649,
0.2827535802
],
[
3.9477543815,
-0.509008686,
0.6688777715
],
[
3.7442084077,
0.8896462294,
0.6937705641
],
[
2.9329127161,
1.4135467214,
1.8474826156
],
[
2.2979872607,
1.2159648298,
0.4821571056
],
[
0.401369925,
-0.2132074674,
2.0188716282
],
[
-0.4668563139,
0.3889739931,
0.5950580371
],
[
-0.1031002252,
-1.3376349215,
0.7356039118
],
[
2.1553817534,
-2.2805651446,
-1.5692458535
],
[
3.3642366092,
-0.9870382215,
-1.8480437541
],
[
2.6023894951,
-2.0418084963,
0.89096371
],
[
4.5666656089,
1.4528093019,
0.26819278
],
[
2.7010526707,
0.712920358,
2.6431729994
],
[
3.0943522662,
2.435182471,
2.1750148149
],
[
1.9746374161,
2.0764486865,
-0.0919955032
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2393"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7922/MD_4384362328725220232417922.json
| null |
{"dipole-moment": 0.973, "electronic-spatial-extent": 976.7183, "enthalpy": -422.520954, "heat-capacity": 30.493, "homo-energy": -0.2355, "homo-lumo-gap": 0.30996999999999997, "internal-energy-298K": -422.521898, "lumo-energy": 0.07447, "polarizability": 73.62, "zpve": 0.157197, "hash": "4384362328725220232417922144807586436418842675164656656807688432514372723489754236905643154999947308417365060293998931999602193008738912059431610817382214", "id": "MD_4384362328725220232417922"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9275565778865105311646634
|
9275565778865105311646634418409340142386685239152346803664544521013379355869663140757474304833737475940240849995842684617262098417862072284367383025042436
| 2025-04-16T17:32:32
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,496.396275
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7443013943339542583978812
|
7443013943339542583978812326898901695161214354231671949067548588166834066810971421545377462067510620122947632731612718954220318883590723819153692110968143
|
9326053828245958170654562246772825115487519121055784212274123167416295035462525435285266130290499743949932384706586464761862048324611292610978680574677555
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.2898400806,
0.0570487785,
-0.0562284501
],
[
-0.0138569273,
-0.1771137637,
0.440817795
],
[
-0.3959933911,
0.6273861159,
1.5390546344
],
[
0.4105469276,
0.3306990207,
2.7857428438
],
[
-1.884165265,
0.837692903,
1.4167993425
],
[
-2.5333315929,
1.807812715,
2.4493281487
],
[
-1.5587726484,
2.3009501247,
3.3810842452
],
[
-1.6192835929,
2.8815331976,
2.0701305664
],
[
-0.9159045639,
1.9652380618,
1.0252949643
],
[
2.0701569509,
-0.2608250576,
0.64773911
],
[
1.3851496509,
-0.5340623883,
-0.9703194914
],
[
1.4507701002,
1.117171349,
-0.2989369225
],
[
0.4298440433,
-0.7540574632,
2.9369157665
],
[
1.4441196229,
0.6744092428,
2.6716523059
],
[
-0.0123081919,
0.8140425356,
3.6602109878
],
[
-2.4649191813,
0.2157017101,
0.7486380987
],
[
-3.5701625919,
1.8134934887,
2.7634989206
],
[
-1.7462476232,
3.9558826688,
2.0081488023
],
[
-0.6816643667,
2.2985483806,
0.0226192719
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4835"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1450/MD_9221083641488663861781450.json
| null |
{"dipole-moment": 1.4671, "electronic-spatial-extent": 1131.9028, "enthalpy": -422.442058, "heat-capacity": 33.14, "homo-energy": -0.22886, "homo-lumo-gap": 0.28225, "internal-energy-298K": -422.443002, "lumo-energy": 0.05339, "polarizability": 75.11, "zpve": 0.154238, "hash": "9221083641488663861781450915054585622456275613287074625082304118760358445124962507508219265846650475902852822625866306522063225994073560212383326566133537", "id": "MD_9221083641488663861781450"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9279778140759864378913796
|
9279778140759864378913796956813588885738172792726915251596967661698921085377829581347867933673332483506581439791559512541183428923878138401778870059366869
| 2025-04-16T16:09:56
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.203936
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5124173184329811304013280
|
5124173184329811304013280767138931897485680089885265243799205454413768900858067052099554659063382566086803898319672282627620834481195674673249492281327245
|
7709249494727930280468591869823658516669111512357219100271214105560810092851064747864736970159046362498541026488686189917275845392164217433717846998109011
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.9094273381,
-1.2595917527,
-4.4326841666
],
[
0.612593166,
-2.6710853838,
-3.9631276787
],
[
1.0568950546,
-1.6380263022,
-2.9811447132
],
[
0.0920550884,
-1.2057636705,
-2.0671199
],
[
0.3003332369,
0.1079481272,
-1.6016741485
],
[
-0.8305276215,
0.5085635246,
-0.6018676247
],
[
0.2388379209,
0.6469794536,
0.4883582132
],
[
1.2056407103,
1.5973406625,
0.0152170865
],
[
1.3108692077,
0.2427330437,
-0.4324147681
],
[
1.8033448295,
-1.0778103629,
-5.0188945368
],
[
0.0582610658,
-0.6405234869,
-4.6931181902
],
[
-0.4298023235,
-2.963694279,
-3.9118509404
],
[
1.298918216,
-3.4686824683,
-4.2235234605
],
[
2.0655084156,
-1.7120620423,
-2.575256367
],
[
0.4889598355,
0.7988606805,
-2.4320445269
],
[
-1.4096581829,
1.4071878614,
-0.8241848259
],
[
-1.4936867463,
-0.3450806007,
-0.4452570697
],
[
0.1462429015,
0.5325453981,
1.5618792347
],
[
2.2448833975,
-0.2798377322,
-0.2599362272
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0109"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2054/MD_1293078817708765795192054.json
| null |
{"dipole-moment": 1.2753, "electronic-spatial-extent": 1417.8246, "enthalpy": -422.471408, "heat-capacity": 31.093, "homo-energy": -0.24486, "homo-lumo-gap": 0.32982, "internal-energy-298K": -422.472352, "lumo-energy": 0.08496, "polarizability": 75.95, "zpve": 0.155904, "hash": "12930788177087657951920547632691617252586935399519877439587287300965844018745225090469489726294567387292824548224422043329381364967514064205219894507345835", "id": "MD_1293078817708765795192054"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9265052586477985139987726
|
926505258647798513998772637994349671047392291163982837179436941090160043042415784981470273892555768951739555584407374716612189986888023303732195705667855
| 2025-04-16T18:12:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.676053
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7173438730106650980709674
|
7173438730106650980709674233165375879818125620460190236434963790331381694076850252978007558534098304302559651063700289661255992007948817272760255299713812
|
13230638696716988120738066059688170526790614741948931678788419713671293333011216922391474403808437618287011628368127442668612395115735811061065675294031374
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1680133518,
-0.4958362054,
-0.3203479205
],
[
0.9300027801,
0.6809036016,
0.1951264352
],
[
2.239080221,
0.4568363161,
0.7462882004
],
[
2.1001865943,
1.4242082526,
-0.3067103449
],
[
1.6371836415,
2.7296840911,
0.3463523392
],
[
0.3813141019,
1.9520352113,
0.8932998922
],
[
0.190561896,
1.8688018081,
2.3804693837
],
[
-1.1369093561,
1.7332095554,
2.9960530102
],
[
-0.4536016314,
2.9858936947,
3.0066056998
],
[
-0.255783367,
-1.0783936799,
0.5054497247
],
[
-0.6579391974,
-0.1734721046,
-0.9626180306
],
[
0.8260702791,
-1.1520532541,
-0.8960529586
],
[
2.7060380557,
1.2727404425,
-1.193124949
],
[
2.3200401457,
3.1409135379,
1.0936290697
],
[
1.3635925246,
3.5094797413,
-0.3675584443
],
[
-0.536542237,
2.3118252928,
0.4191951119
],
[
1.0498726054,
1.4855718287,
2.9298028065
],
[
-2.0228351759,
1.6893159873,
2.3626017767
],
[
-1.2380009422,
1.2447374427,
3.9644595177
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2051"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5851/MD_3617413728912086009645851.json
| null |
{"dipole-moment": 2.3825, "electronic-spatial-extent": 1215.0117, "enthalpy": -422.48875, "heat-capacity": 31.993, "homo-energy": -0.24693, "homo-lumo-gap": 0.3256, "internal-energy-298K": -422.489694, "lumo-energy": 0.07867, "polarizability": 75.42, "zpve": 0.155606, "hash": "3617413728912086009645851547793934834278933932744501919756955265803491524411049051399931509928541298847359528133387474332123625373831270848207965592609496", "id": "MD_3617413728912086009645851"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9267111773341094666291670
|
9267111773341094666291670937763679551045268249945206739158306849758130632111701262517452320074020637282174606228843759760568486612077212911765118753928787
| 2025-04-16T17:54:49
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.129114
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7760886015151114745835907
|
7760886015151114745835907783030549162238939877700302348458977415348558022013668304454573484680561287036179434312367319229283619102686475007035644288324636
|
4345913663378633416637697438130884613455732699736955709366209082829252104788486917856154612357218789887042174166931047799220413615650030244248414768084454
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.205044948,
-0.068049715,
0.0653676029
],
[
1.303097302,
-0.0947293847,
-0.0275852628
],
[
1.7742541898,
-0.854613786,
1.068335068
],
[
2.061422789,
-0.4958734934,
-1.328341509
],
[
1.475399046,
0.0931997793,
-2.618374729
],
[
1.25352117,
1.5786820249,
-2.4272852112
],
[
1.5663898725,
2.1257779435,
-1.2523831765
],
[
2.1619117054,
1.2002838296,
-0.2201780567
],
[
3.1666333343,
0.3555286403,
-0.8842139569
],
[
-0.5064216665,
0.3269731797,
1.0403675055
],
[
-0.6504271489,
0.5491033168,
-0.7154030807
],
[
-0.5991300953,
-1.0859917725,
-0.0148314678
],
[
2.7370057635,
-0.8697674503,
0.993812632
],
[
2.3581283428,
-1.5449309086,
-1.4221625268
],
[
2.1577882761,
-0.0916940588,
-3.4586799491
],
[
0.5337556344,
-0.4134493863,
-2.8707718901
],
[
0.85143493,
2.1594597013,
-3.2520294893
],
[
1.415785314,
3.1758098825,
-1.0266365887
],
[
2.557187399,
1.6893628279,
0.6728367261
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1455"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1688/MD_6540271173540036185331688.json
| null |
{"dipole-moment": 1.5556, "electronic-spatial-extent": 971.329, "enthalpy": -422.54484, "heat-capacity": 31.785, "homo-energy": -0.23552, "homo-lumo-gap": 0.23428000000000002, "internal-energy-298K": -422.545785, "lumo-energy": -0.00124, "polarizability": 74.69, "zpve": 0.157439, "hash": "6540271173540036185331688043517576980256146175542302043664172927769269629399590909094392964439967301435736808053701486361469013508677315234804893759433380", "id": "MD_6540271173540036185331688"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9270894386017001411841024
|
9270894386017001411841024245588234496280886462526938977624783742207726186777675851285060142829821906786751445590175302122480663275842359173374131217792183
| 2025-04-16T17:17:12
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.49996
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2299681847441667159234713
|
2299681847441667159234713982941491170347047798513095217823414250517942976333619162119522781677127127163584555882490363331134487395282187662365997727614526
|
5087209900625562245013610056601789179841033579914435776480506677717979446418438062475146543257034761699139631300286825291120196861954028985334171206621950
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1342183246,
0.1335142843,
-0.2421518348
],
[
1.3110248183,
0.032367435,
0.147728712
],
[
2.0294182776,
0.9655117655,
1.1600501478
],
[
3.2964207584,
0.3884670199,
0.517493931
],
[
3.075481118,
-1.1808985522,
0.4423673121
],
[
3.1697247478,
-1.117696604,
-1.1005596991
],
[
2.5418985414,
0.2513217471,
-0.8662864143
],
[
2.4685922708,
1.1778575885,
-1.891815323
],
[
1.658901636,
-1.2654387671,
0.6651874778
],
[
-0.7821132077,
-0.0033749495,
0.6297197165
],
[
-0.350195109,
1.1149283719,
-0.6763757953
],
[
-0.3867114627,
-0.6321021474,
-0.9815555316
],
[
1.9138214989,
2.0285971053,
0.9222965686
],
[
1.8199877645,
0.7896262764,
2.2180123609
],
[
4.3058672838,
0.7769808887,
0.6383831445
],
[
3.618560444,
-1.9013012816,
1.0497026866
],
[
4.1975241989,
-1.0141492165,
-1.4588629523
],
[
2.6280599154,
-1.8813535902,
-1.6641829642
],
[
2.0479482102,
1.9809336659,
-1.5656635932
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2145"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3804/MD_8286789073747089489693804.json
| null |
{"dipole-moment": 1.5194, "electronic-spatial-extent": 928.9299, "enthalpy": -422.521669, "heat-capacity": 31.603, "homo-energy": -0.23191, "homo-lumo-gap": 0.28917, "internal-energy-298K": -422.522614, "lumo-energy": 0.05726, "polarizability": 74.42, "zpve": 0.156743, "hash": "828678907374708948969380460727316897860915696791186102032911341351395060917787216535504104077126678920183038084017111396126092400865319779923591363802043", "id": "MD_8286789073747089489693804"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9270233890836064239890384
|
9270233890836064239890384601630827480348892585735732770537069801639812356294932270244417863659950651644140312884590273696755766223420558096696722288650294
| 2025-04-16T21:12:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.831685
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2828941252846931179182688
|
2828941252846931179182688208966772128169816824326238205199787343638590209318748277987893083789006690062053127048293922236464452611525920557993150802700544
|
10661382721464162656352173066222983941319737959727260769888911874836139704932848431238752956405715440661778749748220837107024499419024873109185480286132244
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.5878965015,
-0.637696129,
1.3770516154
],
[
1.9802876788,
0.1397227791,
0.2042246951
],
[
1.9793244704,
-0.6382979697,
-1.1133380526
],
[
1.121586408,
-1.9449462457,
-1.2472902555
],
[
0.4229157567,
-1.4018309994,
-2.527906858
],
[
1.043777967,
-0.0394854241,
-2.2227963837
],
[
0.8334589727,
1.0822191343,
-2.5702519661
],
[
3.3710903278,
-0.8247889318,
-1.6865376266
],
[
4.3437966388,
-0.2062251834,
-1.3402794997
],
[
2.0504370606,
-1.5743962339,
1.561319822
],
[
3.6376506534,
-0.8766483212,
1.1889974939
],
[
2.5380507788,
-0.0437047316,
2.2944160827
],
[
0.9495276402,
0.4278508737,
0.4410284289
],
[
2.5375594362,
1.0668044053,
0.0420343906
],
[
1.6864066659,
-2.8712215028,
-1.3708426909
],
[
0.4355143817,
-2.0605040971,
-0.4065201488
],
[
0.8334449644,
-1.8197070867,
-3.4544000347
],
[
-0.6674433915,
-1.437319424,
-2.5880416123
],
[
3.4398469986,
-1.5934818622,
-2.4914885198
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4927"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7155/MD_8444233791330298738647155.json
| null |
{"dipole-moment": 3.7487, "electronic-spatial-extent": 1174.6482, "enthalpy": -422.565381, "heat-capacity": 34.369, "homo-energy": -0.24805, "homo-lumo-gap": 0.19657, "internal-energy-298K": -422.566325, "lumo-energy": -0.05148, "polarizability": 77.31, "zpve": 0.15411, "hash": "8444233791330298738647155025181903732358134967080754068723769913788392153223140538287229079162629693189358870384194322737494494630316048953114300759172105", "id": "MD_8444233791330298738647155"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2749963835187713442452252
|
2749963835187713442452252714954255690486382355321045541288501541428353396434145365379360067572297638202492057457160887500831169306518151993160922249738293
| 2025-04-16T21:28:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.201396
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1164827418699626624309642
|
11648274186996266243096429553420704882348452496862224620812971534515062148663462647491062747425131817162489420464251263283665224632755870176939006896120650
|
1120393436291509807582754150468734688167573958678914153016538453483378264154175102674323758338443301840654422555067320488405328192166456234287271904231728
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3061536332,
0.6563438881,
0.0820073125
],
[
1.0364791275,
-0.6145502635,
-0.3208624882
],
[
0.1404945639,
-1.7231344872,
-0.905643541
],
[
0.3707528518,
-1.7010234602,
-2.3132393832
],
[
1.7563498305,
-1.430230312,
-2.5271497595
],
[
2.1526885573,
-0.445350914,
-1.4192533605
],
[
3.1943178219,
-0.8708513297,
-0.3621076164
],
[
2.828181668,
-2.1772767498,
0.1000355439
],
[
2.1569287716,
-1.0461097458,
0.663639075
],
[
-0.3719427313,
0.4730489502,
0.92364201
],
[
1.0067246037,
1.4424187248,
0.3857537434
],
[
-0.2888235872,
1.0386331501,
-0.7537829927
],
[
0.4059544727,
-2.7018124338,
-0.4835635692
],
[
-0.9276975867,
-1.5446531034,
-0.7518902872
],
[
2.3483483534,
-2.3531367633,
-2.4567107824
],
[
1.8529284942,
-1.0215287548,
-3.5363415785
],
[
2.2745871634,
0.5850416696,
-1.7589749221
],
[
4.2380371172,
-0.5918035039,
-0.2765256676
],
[
2.1928900948,
-0.9309223613,
1.7416756739
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2475"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4961/MD_5509150119781769327494961.json
| null |
{"dipole-moment": 2.5422, "electronic-spatial-extent": 967.4428, "enthalpy": -422.510945, "heat-capacity": 29.968, "homo-energy": -0.23835, "homo-lumo-gap": 0.31272, "internal-energy-298K": -422.511889, "lumo-energy": 0.07437, "polarizability": 73.14, "zpve": 0.157941, "hash": "5509150119781769327494961088689441654067097113359823457937451348053671059950486815610253724069152030699992350595341814466651215787069561749336192108580908", "id": "MD_5509150119781769327494961"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2764095730972806903174535
|
2764095730972806903174535348698404800548929046601284025155307573614644601202379784110520606786904120722866988071076169772868929398994660257963291587914201
| 2025-04-16T17:13:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.185886
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5065054875577804419293075
|
5065054875577804419293075275626765684802956330756885754660029847328382407139118223990748739330970069291922191083312208633169197376461274457827740018319376
|
10839058152229485546840558680285955141584882826731882342882406391829225686273744920004670390107684684182473962373423754487389221467281457978479055263810283
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.507298148,
-1.6026069175,
2.4416665551
],
[
-0.1241332382,
-0.1222353269,
2.5054425094
],
[
-0.4279271877,
0.6440922201,
1.1849464292
],
[
0.0880982009,
0.0035990432,
0.0408918736
],
[
1.4987451113,
-0.0182136115,
-0.0835293744
],
[
-1.9643954194,
0.6888487639,
1.0126397483
],
[
-2.5666386268,
0.197119891,
0.1041421045
],
[
0.0091092462,
2.0438389414,
1.3057549878
],
[
0.3322208309,
3.1969242723,
1.4159655425
],
[
-0.2540214461,
-2.0997971597,
3.3822269781
],
[
-1.5797498509,
-1.7362149536,
2.269008872
],
[
0.0181783771,
-2.1110925079,
1.6300104444
],
[
-0.6578966059,
0.3846535228,
3.3175486123
],
[
0.9407486149,
-0.0059076055,
2.7300808417
],
[
1.9785621756,
-0.6219189538,
0.6990601437
],
[
1.7089106362,
-0.4736497032,
-1.0534338296
],
[
1.9241121619,
0.9929562188,
-0.0605876833
],
[
-2.4662461067,
1.2290977149,
1.8457327316
],
[
0.6239958947,
4.2147939213,
1.505170813
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4797"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0623/MD_1084366526131391258750623.json
| null |
{"dipole-moment": 3.4308, "electronic-spatial-extent": 1194.8719, "enthalpy": -422.502778, "heat-capacity": 37.928, "homo-energy": -0.25052, "homo-lumo-gap": 0.22066000000000002, "internal-energy-298K": -422.503723, "lumo-energy": -0.02986, "polarizability": 78.44, "zpve": 0.151659, "hash": "10843665261313912587506236946472407487546213224300438698354937934944369288847996061768648122815933298948386199895388539742055078353628310710279798406693599", "id": "MD_1084366526131391258750623"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2772108338407757089856618
|
2772108338407757089856618338374953103912592617040043660442629298679202128611419457551238975780326343068246530744547343426145629772932067695323281397832456
| 2025-04-16T20:43:06
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.787249
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4829230503322813849823544
|
4829230503322813849823544583610476218493321099607149370073100698519969081252882667154647778990193855067696611986774168224949047691274131306578218043443241
|
509702020563900101046757938957702660174236437509495676164086709935641159042075276442775532968361843039562728406779900189603046066235049836566817251243664
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.0727599768,
1.9956666804,
1.2678860741
],
[
-1.1366544402,
1.0949510382,
0.0535207283
],
[
-1.350787711,
1.8761849264,
-1.1078471324
],
[
-1.9440462498,
1.0410372128,
-2.0986859029
],
[
-2.8820781792,
0.0961671648,
-1.3261427545
],
[
-2.1364050515,
-0.1240955907,
-0.0025063302
],
[
-0.9508859724,
-1.1343852,
-0.0358377448
],
[
0.0266464859,
0.0537676331,
-0.0789880177
],
[
1.2120033425,
0.1546211481,
-0.1964247103
],
[
-0.927285495,
1.4130409036,
2.1825447227
],
[
-0.2359515172,
2.6929268543,
1.1697981169
],
[
-1.9992107805,
2.5706277313,
1.3590371865
],
[
-2.4573033534,
1.6876342645,
-2.8142342553
],
[
-1.1713036794,
0.4756681849,
-2.6426671378
],
[
-3.8379972003,
0.5941751775,
-1.1380541607
],
[
-3.0847843827,
-0.8315161156,
-1.8685834865
],
[
-2.8031329889,
-0.2356184669,
0.8524628277
],
[
-0.8394959866,
-1.744873749,
0.8656254943
],
[
-0.8964021937,
-1.7986391578,
-0.9046474672
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2491"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3202/MD_1216407014952356090913202.json
| null |
{"dipole-moment": 3.3392, "electronic-spatial-extent": 1020.9323, "enthalpy": -422.566782, "heat-capacity": 31.746, "homo-energy": -0.22572, "homo-lumo-gap": 0.19666, "internal-energy-298K": -422.567726, "lumo-energy": -0.02906, "polarizability": 74.83, "zpve": 0.156566, "hash": "12164070149523560909132020769789170283752637303142619945739786906752368581664565318006733253457948430301497070298957266285931608457364049003195747029568578", "id": "MD_1216407014952356090913202"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9290923017030855304140396
|
9290923017030855304140396986293892538358394140467022988446427446694984843705513429153973997200131348980398556007702387074108871270973579524529037129707475
| 2025-04-16T21:12:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.444176
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4518926671171656175829517
|
4518926671171656175829517179767979734036539159406596553248172414599000763140707225307967913011142672864684431079273847230331136280191028823003796782118110
|
2047624693350804840249071553141839775986227779532302041683692306722942787462028969297147885868563535308972189705416713027715270443188863570025676744879528
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.6094686508,
1.3773171329,
1.0144514116
],
[
-1.3735945234,
-0.1610185263,
1.1073540525
],
[
-0.2505843283,
-0.0632661282,
0.0420927795
],
[
-0.4894319585,
1.4947601809,
-0.0519590823
],
[
-0.9947265398,
1.3231061797,
-1.5089076328
],
[
-0.106462634,
1.7541449953,
-2.5234352295
],
[
0.8690365917,
0.7451744844,
-2.6629883884
],
[
0.2367297239,
-0.4851967412,
-2.3882733909
],
[
-0.7577859841,
-0.2227590206,
-1.4155824474
],
[
-2.6035078073,
1.6943234316,
0.6827143367
],
[
-1.381495104,
1.9062105719,
1.9423903545
],
[
-1.0148186218,
-0.484735092,
2.0867721668
],
[
-2.2215148725,
-0.7970600218,
0.8332412237
],
[
0.7093113029,
-0.5323943539,
0.2610036774
],
[
0.2825496243,
2.2513516065,
0.0930089531
],
[
-1.9878553059,
1.7175147741,
-1.7373291369
],
[
1.2336296456,
0.7388133978,
-3.6941021344
],
[
1.7082086635,
0.9158464708,
-1.9660871931
],
[
-1.5836705315,
-0.9195697019,
-1.57808849
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0552"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2874/MD_1218966958953813759492874.json
| null |
{"dipole-moment": 1.5189, "electronic-spatial-extent": 1048.859, "enthalpy": -422.520084, "heat-capacity": 27.947, "homo-energy": -0.24959, "homo-lumo-gap": 0.32135, "internal-energy-298K": -422.521028, "lumo-energy": 0.07176, "polarizability": 73.74, "zpve": 0.159406, "hash": "12189669589538137594928742571465308225523482545315971574868910396491730250511691756218008239119252636520139322398949411722143609324272147164128150874512111", "id": "MD_1218966958953813759492874"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9292204332627401129905800
|
9292204332627401129905800961334044598785111572695430234896255382048190285362715330875628393077955158290035993471183748292452717078700202523550647195411885
| 2025-04-16T16:45:20
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.363712
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3460355381416093608883648
|
3460355381416093608883648132238324801667277919994725113713576916201004774133140070025495538000555003975283858185859673547236124382183614545783764682074657
|
6930578090576905675882620077700215704636365682544865430901714937786296248396221667989560977857946961652651580755920275374144484544476381674788617714205509
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.6778439237,
1.2570083206,
-0.2678796984
],
[
1.6182323267,
0.0987213117,
0.0295510055
],
[
0.1442050753,
-0.1071318332,
0.0939318402
],
[
-0.4314870971,
-0.8923101775,
-0.9272969827
],
[
-1.8416185008,
-0.8590437952,
-0.7108171245
],
[
-2.0199884877,
-0.8742918011,
0.8056202305
],
[
-1.8103699658,
-2.1757486988,
1.3870228982
],
[
-0.5440770434,
-1.7762383172,
1.9536058991
],
[
-0.6588337429,
-0.3584636719,
1.3505755272
],
[
0.6025527431,
2.0622614827,
0.4556876522
],
[
0.5830454317,
1.5593498651,
-1.3046971656
],
[
2.1372134828,
-0.3493045379,
-0.8101610924
],
[
2.1803245896,
0.1100552001,
0.9573164719
],
[
-2.282583956,
0.0584011628,
-1.1325399684
],
[
-2.2829959834,
-1.7322819737,
-1.196558297
],
[
-2.9544512487,
-0.4163143056,
1.1452196
],
[
-0.5601871411,
-1.8202000142,
3.049428734
],
[
0.287484057,
-2.3822396232,
1.575766476
],
[
-0.655121083,
0.4719092863,
2.0553362444
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0410"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9031/MD_6134618514444519382349031.json
| null |
{"dipole-moment": 2.1147, "electronic-spatial-extent": 1034.0122, "enthalpy": -422.516791, "heat-capacity": 29.376, "homo-energy": -0.24026, "homo-lumo-gap": 0.31897, "internal-energy-298K": -422.517735, "lumo-energy": 0.07871, "polarizability": 74.73, "zpve": 0.158284, "hash": "6134618514444519382349031625232238915034063275969378386506360689939443806398529363920667312120913446305976067523364019916471424858358718733963590345599630", "id": "MD_6134618514444519382349031"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9293737661483150063310883
|
9293737661483150063310883707593101858323365693124099639061377788397535442121993467506718233031605429810093673987220127323070206372908698117428758260650422
| 2025-04-16T18:29:57
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.211437
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1166415658637161552162891
|
11664156586371615521628917008947111150317859689800050383091617828654413584657780188377429548858525934006640188225987008933666570707078687405041175806036770
|
6774298860405371616007400819351490402111930621324272659628349615673903033999733188604300204881088108648801568192053332206265247149853893640931806986725644
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.9566866322,
-0.0038856955,
-1.1574053316
],
[
2.6531982826,
-0.2306022075,
0.3133912384
],
[
3.3994560291,
-1.3381146353,
0.7244792532
],
[
2.7125405691,
1.0580494144,
1.1729471201
],
[
1.2731925352,
1.1635358549,
1.1798988747
],
[
1.1093188163,
-0.1968341487,
0.7011955551
],
[
0.0376952552,
-0.3011706618,
-0.3744283841
],
[
0.8356967639,
-1.1135821731,
1.8117486481
],
[
0.6656112447,
-1.8771690541,
2.7268199214
],
[
2.638393659,
-0.8610873056,
-1.7568881154
],
[
2.4663592689,
0.8973984054,
-1.5315607978
],
[
4.0375246015,
0.1134792169,
-1.2806947197
],
[
3.0491656901,
-1.6373189068,
1.5743237958
],
[
3.1194266184,
0.8838045353,
2.1780242775
],
[
3.1846972214,
1.9423343286,
0.7325364852
],
[
-0.9411958813,
-0.0713979796,
0.0556526066
],
[
0.2349602235,
0.4052348713,
-1.1824439163
],
[
0.0030669979,
-1.3158830481,
-0.7815675229
],
[
0.478763942,
-2.5400646805,
3.5360690216
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1584"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8052/MD_8623148255177181680108052.json
| null |
{"dipole-moment": 0.6676, "electronic-spatial-extent": 1081.2435, "enthalpy": -422.506843, "heat-capacity": 37.111, "homo-energy": -0.25861, "homo-lumo-gap": 0.27911, "internal-energy-298K": -422.507788, "lumo-energy": 0.0205, "polarizability": 77.17, "zpve": 0.153019, "hash": "8623148255177181680108052852943261554163104130682542461915518832454522956192992787092073872796457483011531759172308932128254293634085198194170277246934255", "id": "MD_8623148255177181680108052"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9295054244705898367696031
|
9295054244705898367696031544769465761762630974234341779469955629840138794765374034439283405016021441559678242345883843027069147027339345689478929229197733
| 2025-04-16T15:44:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,501.13111
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3148203546249465990845602
|
3148203546249465990845602887002657353970298873300571845625022634477868589746366200012573795409493809071151371993165583774318301665026782515313419967957779
|
1239179782419371871900133659152707511290579148904728901639810154652333005891574865427431360012643202820505306083726148342571065001259468664938677771726177
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.319818154,
-0.2200808285,
0.1374490005
],
[
0.1302889121,
-0.1220421965,
0.0166562587
],
[
-0.6541061873,
-1.2316944786,
-0.0891530761
],
[
-2.0685933716,
-0.9476400153,
-0.2289702714
],
[
-2.2730504666,
-0.126273463,
-1.5066401344
],
[
-1.4462907714,
1.1819576342,
-1.3837649621
],
[
-0.6821858596,
1.1604063226,
-0.0387474085
],
[
-1.705201229,
1.1261873411,
1.1212814006
],
[
-2.5335563186,
-0.1824713516,
1.0149008589
],
[
-2.5460270166,
-1.9265533931,
-0.3001109674
],
[
-1.9458263354,
-0.7196254608,
-2.3646725401
],
[
-3.3398085691,
0.0773543073,
-1.6416828267
],
[
-0.7416399548,
1.2776131126,
-2.2140337748
],
[
-2.0911135702,
2.0662634216,
-1.4090393011
],
[
0.0001139185,
2.0061356427,
0.0506028685
],
[
-1.1856216299,
1.1820889326,
2.0814585173
],
[
-2.3456575736,
2.0113960461,
1.0530487873
],
[
-2.3857544368,
-0.8145412546,
1.8946772282
],
[
-3.6063397639,
0.0197642811,
0.9380262726
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0673"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3536/MD_4571326298326018002323536.json
| null |
{"dipole-moment": 4.5625, "electronic-spatial-extent": 954.0726, "enthalpy": -422.619078, "heat-capacity": 28.404, "homo-energy": -0.25263, "homo-lumo-gap": 0.27531, "internal-energy-298K": -422.620022, "lumo-energy": 0.02268, "polarizability": 73.27, "zpve": 0.161228, "hash": "45713262983260180023235362164751746117738900712710553002584531598446253094929281713890722117496635525124988559136844348503418757077188998518799954666922", "id": "MD_4571326298326018002323536"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2770804411872479454676345
|
2770804411872479454676345992357324499662723423532606211400040672832385298746303197588025796604793992744257067856059151142951580787554418756627712591629165
| 2025-04-16T21:12:08
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.33456
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3810455127382673061560718
|
3810455127382673061560718701508005293313514367951336548988364310097452514530330638489800000184770073670672210800742933619590387241692709908908802698147016
|
1791030765692313320880208999845226521411798008356533798978540598607254049310409774085691062682723347504619225689778854753426841742225062293777926092841354
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.0676520101,
-0.1304639148,
1.24723315
],
[
-2.1183704353,
-0.0643825417,
0.056663478
],
[
-2.8293248682,
0.0066355832,
-1.1668298472
],
[
-0.9551653539,
-1.1257617095,
0.0859665689
],
[
0.0386898139,
0.0373537024,
0.2747165865
],
[
1.2184214812,
0.1081931769,
0.4849642882
],
[
-1.0526269562,
1.0485534286,
0.1215557529
],
[
-1.1133222569,
2.4370493552,
0.7140162027
],
[
-0.969873424,
2.2755005645,
-0.7627194135
],
[
-3.6751698936,
-1.0433153441,
1.2088635579
],
[
-2.5190074831,
-0.1372424805,
2.193713547
],
[
-3.7446914978,
0.7294352649,
1.2462764476
],
[
-3.4984357762,
-0.6863120299,
-1.1657729623
],
[
-0.9717348683,
-1.8694878652,
0.887444414
],
[
-0.8308757317,
-1.6282536851,
-0.8774887806
],
[
-2.0705381358,
2.7633670929,
1.107300315
],
[
-0.2478444168,
2.7491118853,
1.2893114723
],
[
-1.8339498996,
2.4540424658,
-1.3921723872
],
[
-0.0069395177,
2.4807224212,
-1.2177424302
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1500"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4190/MD_5520707132053257492564190.json
| null |
{"dipole-moment": 3.3548, "electronic-spatial-extent": 1092.0664, "enthalpy": -422.548839, "heat-capacity": 34.913, "homo-energy": -0.23438, "homo-lumo-gap": 0.21691, "internal-energy-298K": -422.549783, "lumo-energy": -0.01747, "polarizability": 76.93, "zpve": 0.154352, "hash": "5520707132053257492564190916099160413050768457550765680028748558986971616595437006332606325473406778278970185951301107200145995601665866340676394879875484", "id": "MD_5520707132053257492564190"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2759190117324811917104945
|
2759190117324811917104945740187419231685818520777146530520762377944067759059890571347510864577490930689570164857218442400197905404954756658652364424209764
| 2025-04-16T21:38:17
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.285843
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7082377614314808301677482
|
7082377614314808301677482083344904333504608052378102653701203000552116637443999020341766989491828042938743766029342027259577387267193333169327311955002691
|
10801653842175893504081043146387108838222539211538639484686482685692990839844344015313732361881281880361241799452763592331693402167981960762616391506795078
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8310164011,
-0.066305134,
0.8373783795
],
[
-0.2499252161,
0.4076941961,
-0.1579120474
],
[
0.617618751,
1.2775902261,
-1.0929872774
],
[
1.7175412864,
0.26361085,
-1.4470890921
],
[
1.1728788804,
-0.644342648,
-2.4117795635
],
[
0.448198548,
-1.5436973145,
-1.5936269808
],
[
-0.7608855244,
-0.8219818825,
-0.9575109334
],
[
1.374369778,
-1.9132515847,
-0.5891272906
],
[
1.8610142747,
-0.6399318351,
-0.1492498325
],
[
1.2328673517,
0.7785805948,
1.4077615676
],
[
0.4992366173,
-0.835863122,
1.5382995134
],
[
-1.0769520748,
0.9479337604,
0.3096219421
],
[
0.1085951886,
1.6242415789,
-1.9953816777
],
[
1.0155394015,
2.1472270604,
-0.5581558781
],
[
2.6464620773,
0.675510151,
-1.8416884255
],
[
0.1808337476,
-2.4261724458,
-2.1784371563
],
[
-1.4517535396,
-0.5111326489,
-1.7486386297
],
[
-1.2916573486,
-1.5193602673,
-0.300431073
],
[
2.8754056996,
-0.7662933947,
0.2293086152
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0193"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0164/MD_9360506385712360338270164.json
| null |
{"dipole-moment": 1.9282, "electronic-spatial-extent": 831.9373, "enthalpy": -422.591175, "heat-capacity": 25.771, "homo-energy": -0.24861, "homo-lumo-gap": 0.33037, "internal-energy-298K": -422.592119, "lumo-energy": 0.08176, "polarizability": 71.91, "zpve": 0.162517, "hash": "9360506385712360338270164168301771075390991061820034130580527796818663122267039875731438522097400637127490678898069465225951211091230151248272302575330740", "id": "MD_9360506385712360338270164"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2765470047343670190990397
|
2765470047343670190990397964835516424642274238041711820108945222618552815966400271039400769371812042213056355740883154950706585649318720083257885739853835
| 2025-04-16T18:03:13
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.092088
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5256657390124815230832842
|
5256657390124815230832842809077282191500901085051006851438872182948883451014558805557645986810283165154736254396404867813403434494397392200261619250568926
|
5438508191842314140542118402051563360276522614047609526308570954917492626945027228003605857826959494949666634548169466040342195430516041249026547998040097
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.6681643775,
0.0694128861,
-0.3962498735
],
[
2.6544373809,
0.0945930811,
0.2491308627
],
[
1.3202299557,
0.5682265078,
-0.2990233448
],
[
0.3616041522,
0.4532958213,
0.7272332187
],
[
-0.9147160812,
0.8740758903,
0.3507286435
],
[
-2.0133341202,
0.2268976649,
1.1275558355
],
[
-3.3582911304,
0.8654329695,
0.7667599355
],
[
-3.1180812222,
0.491622731,
-0.7367111947
],
[
-1.7797074557,
-0.1444925815,
-0.3478634465
],
[
2.6092745128,
-0.2301706627,
1.3120217887
],
[
1.4293403863,
1.6099673028,
-0.6433034646
],
[
1.0585129553,
-0.0371123977,
-1.181052207
],
[
-0.9697881428,
1.9316362107,
0.0717641253
],
[
-1.781298328,
-0.3407002622,
2.0202403704
],
[
-4.2094127927,
0.3302922406,
1.1921758701
],
[
-3.4638247433,
1.9299690133,
1.0013221119
],
[
-3.848142261,
-0.2317866369,
-1.1050351283
],
[
-3.0641123517,
1.3230463883,
-1.4480025718
],
[
-1.3452629716,
-1.0465888267,
-0.7617907414
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
8,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0970"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1604/MD_1120756160943018546861604.json
| null |
{"dipole-moment": 2.8832, "electronic-spatial-extent": 1727.4505, "enthalpy": -422.501613, "heat-capacity": 32.111, "homo-energy": -0.25202, "homo-lumo-gap": 0.22384, "internal-energy-298K": -422.502557, "lumo-energy": -0.02818, "polarizability": 77.28, "zpve": 0.15472, "hash": "11207561609430185468616049226183141943851014085164428101243182065382766202103766328839131624142957459341972334752719677362967068216543894482771420365217414", "id": "MD_1120756160943018546861604"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2775794563995733190500706
|
2775794563995733190500706836696478715928944509337504107808039619539491452777164411759370969006117726744941468531573804815554406752230045064353357113678315
| 2025-04-16T21:43:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.137948
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5404878781455751622293856
|
5404878781455751622293856955045902994034901269835266577428209844707165247320308062352847437782469280855093974097741792328702133145193582610734961828361420
|
2904792049535612400634537131578304590768602591419667782172474682232198501653312845278105214430142344372837271622919585961458665017485762911039933670636928
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5208684736,
-0.0416762108,
0.0608120766
],
[
0.1078977075,
0.0521548967,
0.0796043703
],
[
-0.3955230006,
0.6557726929,
1.2276067564
],
[
-0.3168140636,
-0.0910263323,
2.5956431755
],
[
-1.864277899,
0.0604394797,
2.7529822112
],
[
-1.9385185113,
0.7900473677,
1.379419261
],
[
-1.7598238216,
2.3278191805,
1.3995452819
],
[
-0.8846352223,
2.6645031409,
2.4886905393
],
[
-0.2978386123,
2.2181333393,
1.2638632743
],
[
1.8991331836,
-0.6548068492,
0.8908185578
],
[
1.7965014995,
-0.5157928863,
-0.8836095585
],
[
2.0005027836,
0.9461980808,
0.1147532868
],
[
0.0038212976,
-1.1277882213,
2.465887235
],
[
0.2874302156,
0.3848323471,
3.3695048506
],
[
-2.4010565519,
-0.8900921055,
2.7674775493
],
[
-2.1794654579,
0.6637334078,
3.604934228
],
[
-2.5949132552,
0.4036055652,
0.6007699519
],
[
-2.4499047096,
3.0998779847,
1.0779187372
],
[
0.4303124943,
2.867899622,
0.7896975355
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5276"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2387/MD_4658848739494828276612387.json
| null |
{"dipole-moment": 1.0772, "electronic-spatial-extent": 1043.3006, "enthalpy": -422.470444, "heat-capacity": 31.28, "homo-energy": -0.24124, "homo-lumo-gap": 0.31299, "internal-energy-298K": -422.471388, "lumo-energy": 0.07175, "polarizability": 74.29, "zpve": 0.156032, "hash": "4658848739494828276612387357371739011192310594896584724325337087976778103753405362539926531467978826542541507741919472180300686174143402103243722626812653", "id": "MD_4658848739494828276612387"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2771400882094757703947831
|
2771400882094757703947831763128983415725210344021829959246219894483557920888698169650319570730869753935508456809136444743672447559948119102487525997582326
| 2025-04-16T20:03:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.963579
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1141995806102198655275511
|
11419958061021986552755113145742218224539619671501812239544898084854581467691436201081182436493534195116500776350043018523215437120886655880804576030420376
|
10209348704120127751755186900956198573817568317584723128066120098780669220733845519069154051476037514662062114841771297151647209494925462356765986831303720
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1486502599,
2.369342179,
-0.4890248493
],
[
-1.0037110228,
1.3554410055,
-0.0414706051
],
[
-1.9699420084,
0.7874684559,
-1.0889634522
],
[
-2.3798372634,
-0.5793273898,
-0.483136204
],
[
-1.1019550635,
-1.0787611999,
0.1884787251
],
[
-1.0200574089,
-2.2514735105,
1.1465206514
],
[
-0.3939542689,
-2.3708136904,
-0.2013304991
],
[
-0.2393834023,
0.1136117677,
0.4181562425
],
[
0.9011743691,
0.1464479169,
0.8256738122
],
[
0.7121799869,
2.1789348537,
-0.0867534118
],
[
-1.5967089426,
1.694000309,
0.8314965633
],
[
-2.821802674,
1.440697974,
-1.2878799049
],
[
-1.422061592,
0.6459766269,
-2.0272518702
],
[
-3.175177557,
-0.4373989823,
0.25885366
],
[
-2.7617634448,
-1.271024528,
-1.2381434892
],
[
-0.3648030924,
-2.1317068365,
2.002751401
],
[
-1.9445949713,
-2.7850009485,
1.3403898326
],
[
0.6874883337,
-2.3224905875,
-0.2653947163
],
[
-0.8829572376,
-2.9832062551,
-0.9511691759
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4451"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5787/MD_9763048121640176401345787.json
| null |
{"dipole-moment": 2.9481, "electronic-spatial-extent": 1136.7845, "enthalpy": -422.573643, "heat-capacity": 32.182, "homo-energy": -0.24746, "homo-lumo-gap": 0.22217, "internal-energy-298K": -422.574587, "lumo-energy": -0.02529, "polarizability": 76.14, "zpve": 0.157429, "hash": "9763048121640176401345787146972070416988488445164166209740215633481262153408396158919068160590337397178543710142043286700963724781510955232472029034792876", "id": "MD_9763048121640176401345787"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2771370625677296337344477
|
2771370625677296337344477297828383229760884083344638021343611254306248660234158864247965716963861902143230029705597784065339624054262162311110537827715075
| 2025-04-17T17:56:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.777135
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6786641190175963083219176
|
678664119017596308321917664845674500337989741803102753660297407779884764331230156325437317861655910018987523957943189256377107379249210094300341794658178
|
7648910987250700379638277172442858087480558914489523765824127285512247922771705127265060655700738825306727239699712931794581609559013580968570381595486613
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6680112002,
-1.9846738672,
1.3231898283
],
[
-0.9447579393,
-1.0704574498,
0.1297912162
],
[
0.0482348126,
0.1103306052,
0.0142745995
],
[
1.2419426332,
0.1805975873,
0.0453609301
],
[
-1.0914719952,
1.1471868437,
-0.0131790403
],
[
-1.5657617409,
1.3260849176,
-1.3669713874
],
[
-2.6340185504,
0.3669591904,
-1.1765251932
],
[
-2.1165336086,
-0.0218973655,
0.2218919368
],
[
-3.0992393812,
-0.0966420525,
1.3681449932
],
[
-1.4659490712,
-2.7221047831,
1.4526369714
],
[
0.2722492504,
-2.5197265142,
1.1637168366
],
[
-0.569582383,
-1.4217681001,
2.2564518612
],
[
-0.9927771878,
-1.6704344518,
-0.7863070625
],
[
-1.0074082179,
2.083842241,
0.5457320074
],
[
-3.6118030015,
0.8663642567,
-1.1772571926
],
[
-2.6300446836,
-0.4187196283,
-1.9419652082
],
[
-3.7441847004,
-0.9786536326,
1.2775925999
],
[
-2.5957627037,
-0.1568649645,
2.3374135114
],
[
-3.7462370011,
0.7863614274,
1.3839067221
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2610"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2932/MD_1195185406477150093852932.json
| null |
{"dipole-moment": 3.7923, "electronic-spatial-extent": 1093.8178, "enthalpy": -422.528574, "heat-capacity": 33.012, "homo-energy": -0.23141, "homo-lumo-gap": 0.19686, "internal-energy-298K": -422.529518, "lumo-energy": -0.03455, "polarizability": 75.31, "zpve": 0.155298, "hash": "11951854064771500938529323591283576968055793387652441017934296389910040069292049276753300598298894434382318157156463023928018646242032167174276457473388145", "id": "MD_1195185406477150093852932"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2769624401161832622440607
|
2769624401161832622440607362080240113480927665221683355967250673336041719715799280966755122295475930273643849163371774753486205524108195679876139625420707
| 2025-04-16T18:49:16
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.546446
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1193494502055181029936957
|
11934945020551810299369579374892265679187940009233699603841909583274944953223912289046067962614758795937428224613239917361849659338291442288034760244398519
|
2090823283149239143543214879803615444222838532400742057457967332370590427693343805512786520403673737412477045872955959642307939377224855610952627416525579
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0744158023,
-0.0884888494,
0.1142037164
],
[
1.4306021134,
-0.0381328812,
0.0406769006
],
[
2.0480034593,
-0.648417547,
1.1367045081
],
[
2.130298326,
1.173915913,
-0.5810948871
],
[
2.1638980359,
-0.1638569352,
-1.2569150921
],
[
3.3684310978,
-0.9669519872,
-1.2395345115
],
[
2.9602482987,
-1.5768007443,
-2.4766414156
],
[
2.8984739889,
-0.5604724907,
-3.570775528
],
[
1.7381319517,
-0.6979646298,
-2.5995071314
],
[
-0.4255736733,
0.4336220941,
1.0102906922
],
[
-0.5306704148,
0.3902774883,
-0.7572748535
],
[
-0.4229765013,
-1.124912958,
0.1679019571
],
[
2.7679386594,
-1.1866880835,
0.7775601801
],
[
1.5285857441,
1.963578222,
-1.0207359325
],
[
3.0492749828,
1.4985872591,
-0.1043461361
],
[
3.119985307,
-2.6418433827,
-2.5896043929
],
[
3.5495787262,
0.3077382461,
-3.5316231704
],
[
2.7071759361,
-0.9554880971,
-4.5639450086
],
[
0.7259435645,
-0.9312992766,
-2.8991469847
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1520"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8301/MD_1128778118087901761548301.json
| null |
{"dipole-moment": 2.6463, "electronic-spatial-extent": 1118.0702, "enthalpy": -422.484798, "heat-capacity": 33.529, "homo-energy": -0.22914, "homo-lumo-gap": 0.29428, "internal-energy-298K": -422.485743, "lumo-energy": 0.06514, "polarizability": 76.01, "zpve": 0.154797, "hash": "11287781180879017615483018806055223429563734857929103677931070471496745167490633593805916942842354285188201445632339075100513180185744726123228281122246997", "id": "MD_1128778118087901761548301"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2770749342209139138710614
|
2770749342209139138710614110079664916303932467943129774934921238503233369184764393193970001183036609008686171303087704057162567121767766011644789940779802
| 2025-04-16T20:16:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.278314
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9392024587162348011318025
|
9392024587162348011318025965114932594499343673099126002482178692312134200562827525365268114878722218731375981541867679020774048112964173740727468345734956
|
6066567940885793732305332134269137730912254307242322595906777327213534926494223833092608467360950957325475973045494911259278037255102575728621517008803387
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.9175491927,
-3.2064559813,
-1.1731829736
],
[
-1.5300897063,
-1.7357452093,
-1.2352086562
],
[
-0.7174508866,
-1.4615651665,
-2.3627461356
],
[
-2.7066345097,
-0.7197910628,
-1.182355683
],
[
-2.1207163142,
-0.0724758259,
0.0946331478
],
[
-1.0608319593,
1.0405573528,
-0.1595043595
],
[
0.0383632351,
-0.0366066788,
-0.0981357306
],
[
1.2341788928,
-0.009930767,
-0.154262589
],
[
-0.9763378612,
-1.1570920311,
0.1287901871
],
[
-2.5744561906,
-3.4102322465,
-0.3219275071
],
[
-2.4358274383,
-3.4948745425,
-2.0933162026
],
[
-1.0266630684,
-3.8372866822,
-1.0672474626
],
[
0.1199975303,
-1.9283744462,
-2.2573463974
],
[
-2.7764508332,
-0.0757304629,
-2.0619662985
],
[
-3.6723842247,
-1.2050031411,
-1.0215029913
],
[
-2.7930904748,
0.089992526,
0.935160897
],
[
-1.1316651736,
1.5904243842,
-1.1022915977
],
[
-0.964233772,
1.7631293762,
0.6578169356
],
[
-0.7910173525,
-1.873160335,
0.9306943672
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1549"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7020/MD_8645744550988947173557020.json
| null |
{"dipole-moment": 2.7735, "electronic-spatial-extent": 1075.8329, "enthalpy": -422.547709, "heat-capacity": 33.458, "homo-energy": -0.23654, "homo-lumo-gap": 0.21786, "internal-energy-298K": -422.548654, "lumo-energy": -0.01868, "polarizability": 75.53, "zpve": 0.155149, "hash": "8645744550988947173557020900254227960132864291448937619324670862592525299784041510225504611834029715586663151282122823443734754675273588817449534468221168", "id": "MD_8645744550988947173557020"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2779722832864258905791605
|
2779722832864258905791605820357969172667545987557979571408536955025928231921984709176727635732241761610480656225848713634921282583068995560404454156651396
| 2025-04-16T15:40:54
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.171763
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7714115805040590394016811
|
7714115805040590394016811926414822411154927530321860305142978165650200639917336705534247634843428782541178171439972843642135795950665331423765626493523039
|
8445845881158822525295691327772986222047309556290507605567908607434740610598292868920303836171165583472418527483756837056022903567565664340522165829780547
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.1867588704,
-0.0889717863,
-0.2179535162
],
[
1.3224795808,
0.0372354588,
-0.0854846958
],
[
2.0772042209,
-0.3614427327,
1.2243968567
],
[
3.2663735398,
0.4764021137,
0.6511308736
],
[
4.2135145781,
1.0438949558,
1.5207997667
],
[
2.0105030647,
1.3512981529,
0.4133591735
],
[
1.5697737515,
0.9660093246,
1.8637240645
],
[
2.2708831801,
1.5120038696,
3.0854631593
],
[
2.4963837911,
0.8486441545,
4.0694227486
],
[
-0.7397737353,
0.2926644321,
0.6437528319
],
[
-0.5359942867,
0.4556072022,
-1.1018610326
],
[
-0.4680419895,
-1.1393350805,
-0.349646901
],
[
1.7982858234,
-0.3671766665,
-0.9869592774
],
[
2.1223111008,
-1.3429343088,
1.6975686027
],
[
3.7457401472,
0.0637516767,
-0.2456174902
],
[
4.62878875,
0.3444536803,
2.0369702752
],
[
1.9806506914,
2.3368352226,
-0.053440535
],
[
0.4931355,
1.0229880418,
2.0541205998
],
[
2.4906601219,
2.6024818691,
3.0619449857
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2768"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0953/MD_1814943319498604353480953.json
| null |
{"dipole-moment": 2.8681, "electronic-spatial-extent": 1158.8841, "enthalpy": -422.507081, "heat-capacity": 32.905, "homo-energy": -0.23629, "homo-lumo-gap": 0.23335, "internal-energy-298K": -422.508025, "lumo-energy": -0.00294, "polarizability": 76.84, "zpve": 0.155453, "hash": "1814943319498604353480953111109331862155217056451707707306509870290785855130009322250628724546557413269388191602538088691856697610037381192601875699671437", "id": "MD_1814943319498604353480953"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2783755271797927058947837
|
2783755271797927058947837315054155208807736239412469788441843897778180916451372442156793397744954956960210916841806041971784223896201746928517777250158317
| 2025-04-16T16:55:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.38335
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7125824314414421150413063
|
7125824314414421150413063951223801230665353281058725758112798208209336790886845113919567142818338069220883806872475599161283365222638267499211760507881650
|
1571340660110640101623137215819429481943384189654875458887356076987422157875337355182871852549186318341588151462001242454211992481693045042814524421166997
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1578829836,
-0.1080780545,
-0.7998544334
],
[
1.4910985497,
-0.089663647,
-0.0851139672
],
[
1.3894131281,
-0.6813164041,
1.2498073074
],
[
2.5117523516,
-1.550892766,
1.0067641689
],
[
2.6243704713,
-1.1066805308,
-0.4718123944
],
[
2.3726351954,
-2.0845583245,
-1.4467982625
],
[
3.8582614382,
-0.2850274607,
-0.8672899735
],
[
3.4758624694,
1.1226442954,
-0.4762151749
],
[
2.2111116224,
1.2334646307,
-0.0678739061
],
[
-0.564862966,
0.5143437547,
-0.2620877413
],
[
0.2578794482,
0.2778737584,
-1.818537731
],
[
-0.2499151966,
-1.1226044002,
-0.8493841675
],
[
3.3752199605,
-1.3073481679,
1.6390166226
],
[
2.253899786,
-2.6089013494,
1.1502159117
],
[
1.6100860476,
-2.6047621872,
-1.1717807562
],
[
4.7704511666,
-0.6294881307,
-0.3651506546
],
[
4.0368633537,
-0.3800720213,
-1.945483883
],
[
4.1811665461,
1.9450899986,
-0.5360042675
],
[
1.7311560842,
2.1509513166,
0.2556801825
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2308"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2867/MD_1174846960245275619252867.json
| null |
{"dipole-moment": 0.5488, "electronic-spatial-extent": 977.5674, "enthalpy": -422.552565, "heat-capacity": 32.777, "homo-energy": -0.24145, "homo-lumo-gap": 0.25257, "internal-energy-298K": -422.553509, "lumo-energy": 0.01112, "polarizability": 75.41, "zpve": 0.156225, "hash": "11748469602452756192528671836382023470935389178194552622462091925677775355846219732585975294272188228036932499605498598410449377961595477672055347911457718", "id": "MD_1174846960245275619252867"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2783695488321692292792937
|
2783695488321692292792937688769805678078751140234569641357971600836806141943807601433186126076403372503612763048200453875954068830528648348779737502385149
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.985084
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1262512860593089915957530
|
12625128605930899159575306156522752004251431405198807837781001032370134482253397049528448866944789274363095106211400956016959000082701377739275594123164943
|
2763637206915149146538889175441636529455569545720310153681608235934216551152023520217056282648989819149957151611237201717738258616216825144491647116303857
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2056141148,
3.0792927781,
-3.4382493764
],
[
0.1347793072,
2.239754846,
-2.3551110388
],
[
1.3019626604,
2.8304461064,
-1.5477559225
],
[
1.0652869449,
2.3963344817,
-0.07062216
],
[
-0.2211867442,
1.520016393,
-0.0971421573
],
[
-1.0101253231,
1.5197411993,
1.1229189346
],
[
-1.7013736767,
1.5351840248,
2.107719714
],
[
-0.9797730349,
2.0761622753,
-1.3231867888
],
[
-1.9930854337,
1.242149157,
-1.8400607666
],
[
-0.9860276323,
2.695573304,
-3.8540931082
],
[
0.3899030536,
1.2294158043,
-2.7163576651
],
[
2.2683515144,
2.4980048359,
-1.9323927292
],
[
1.270544516,
3.9186699347,
-1.6496979544
],
[
1.9073824537,
1.8436366395,
0.350920079
],
[
0.9027880334,
3.2664392386,
0.5700090385
],
[
0.0513022605,
0.4844047473,
-0.3412369658
],
[
-2.2928104502,
1.5435160586,
2.989603662
],
[
-1.3746304097,
3.0747473665,
-1.0770139257
],
[
-2.6924675545,
1.1784508792,
-1.1805561494
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4376"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5402/MD_9078879550966089106295402.json
| null |
{"dipole-moment": 1.2818, "electronic-spatial-extent": 1273.0597, "enthalpy": -422.535037, "heat-capacity": 35.236, "homo-energy": -0.25153, "homo-lumo-gap": 0.29357999999999995, "internal-energy-298K": -422.535981, "lumo-energy": 0.04205, "polarizability": 77.25, "zpve": 0.1561, "hash": "9078879550966089106295402210135697937311953246332069817963875622406152643200024706177345048147453109997196144720737268176968470818893860923811733071627309", "id": "MD_9078879550966089106295402"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2784495035175882775139500
|
2784495035175882775139500054358975667227061321913079326255384308273205156609601233625610689825246397022015173239048671881806622190114024648892762184459969
| 2025-04-16T20:38:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.222531
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5970138726145500622353140
|
5970138726145500622353140621953643780974390606239554070982251862110112074168758887589604787524187680355302988508606982423979243845368252743285768739024872
|
8584290732881644911469617360256454836608933717463923172381584274278827481230604102503669913372759048927658159881150708362585848383011751472924829382957379
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0394982124,
-0.0529792176,
0.2892445185
],
[
-0.6337865931,
0.8749151588,
1.1390383485
],
[
-1.285567038,
2.013090151,
0.3456679153
],
[
-2.4119753359,
1.4872544937,
-0.5571358759
],
[
-3.3071399178,
0.5125433903,
0.1630301584
],
[
-2.9836112999,
-0.0673336718,
1.3222153167
],
[
-1.6810580364,
0.1685995457,
1.9912791097
],
[
-1.2279393128,
-0.6993059717,
3.0878756009
],
[
-1.7604905741,
0.5929796171,
3.3726580252
],
[
-0.6295061059,
-0.5595522491,
-0.1839836579
],
[
0.1367328688,
1.2725780911,
1.8055199277
],
[
-1.6973237083,
2.7345301927,
1.0616459308
],
[
-0.5249841647,
2.5288580424,
-0.2473696465
],
[
-3.011429858,
2.322442753,
-0.9376562565
],
[
-1.9898970845,
1.0093202422,
-1.4536184943
],
[
-4.2648416763,
0.2846863242,
-0.2989548079
],
[
-3.6775061122,
-0.7377490347,
1.8219208275
],
[
-1.8462333597,
-1.5397366503,
3.4024991697
],
[
-0.1586348736,
-0.8197563571,
3.25693526
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4544"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0625/MD_1188046630690112377860625.json
| null |
{"dipole-moment": 2.0074, "electronic-spatial-extent": 1065.0637, "enthalpy": -422.546719, "heat-capacity": 32.017, "homo-energy": -0.24835, "homo-lumo-gap": 0.24883, "internal-energy-298K": -422.547663, "lumo-energy": 0.00048, "polarizability": 77.39, "zpve": 0.157629, "hash": "11880466306901123778606254331669551999559401452539330394076871286855125613005553428810944949303828176449809451596791780254445573859973848119694915921913144", "id": "MD_1188046630690112377860625"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2784633469128116697674245
|
2784633469128116697674245136779179818009299057180054289227362674242615260792882134186469094019369299565198661127670352539362789169083806090669092010270582
| 2025-04-16T19:57:19
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.726495
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8739457065581423110156453
|
8739457065581423110156453485525399710433676594375897067963620552398741481209193704774722176016287938930953035707902046824834331707086783240078318077668704
|
3782867853076427113540638312066792011367011538495650077126893527685143326615054128727535895736727468649143813911863921091480102847647679941336971526931454
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.3012045614,
3.7001319461,
2.5425059466
],
[
-0.2547271487,
3.1988886161,
1.2288632203
],
[
-1.7293899859,
3.2600971719,
0.9343005567
],
[
-1.0651121704,
1.9228476576,
1.1832348544
],
[
-0.8701803126,
0.9600114966,
0.0539293631
],
[
-1.9835030304,
0.0451030358,
-0.160360874
],
[
-1.1821539234,
-1.1416751902,
-0.0098000308
],
[
0.0392305261,
-0.264291757,
0.2882220888
],
[
1.1774732498,
-0.4404748454,
0.5949147825
],
[
1.2472330607,
3.2058275818,
2.7876393322
],
[
0.4843791572,
4.7795614431,
2.5067684773
],
[
-0.3979567418,
3.5099283209,
3.3636513372
],
[
0.3985212258,
3.3626457383,
0.3751304311
],
[
-2.3901351084,
3.6377174252,
1.707461366
],
[
-2.0512132792,
3.486569271,
-0.0767051693
],
[
-1.2740892214,
1.4512777708,
2.1398036354
],
[
-0.6196012513,
1.4966972315,
-0.8736742836
],
[
-1.5178543945,
-1.7876991763,
0.8113638925
],
[
-1.1084647731,
-1.7357234479,
-0.9304256466
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3795"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9135/MD_3111665302244218594519135.json
| null |
{"dipole-moment": 1.0522, "electronic-spatial-extent": 1389.751, "enthalpy": -422.52557, "heat-capacity": 32.88, "homo-energy": -0.25048, "homo-lumo-gap": 0.21986999999999998, "internal-energy-298K": -422.526514, "lumo-energy": -0.03061, "polarizability": 77.59, "zpve": 0.155117, "hash": "3111665302244218594519135391519324811956851340456251387464771003309463521000226641550170913555829596187850070813375560709124989245226058494960199297320639", "id": "MD_3111665302244218594519135"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9309108141394324105300664
|
930910814139432410530066464941732306988635826788789029839778223209332856603033282566337361427374486038467370108506566309559011829427094873475277529844856
| 2025-04-16T18:48:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.679645
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2536048002014871830468062
|
2536048002014871830468062018731023025533447826449641957462589152070125436478389483360517239651840155279642843784965776944438164961578879220191187230377597
|
6614907703309438560056588833664460319021340788095092626826902577337112681528904100171110855950932295686633750998734814016437650280961344019288498859464296
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0693792367,
-0.123996063,
0.2063121862
],
[
1.4472231215,
-0.0335379285,
0.063524151
],
[
2.138732877,
-0.6669362851,
1.2672011306
],
[
2.130476011,
-0.2841668004,
-1.3233344096
],
[
1.5433286435,
1.0242452529,
-1.8975457742
],
[
2.1363971614,
1.2959584902,
-0.4843260932
],
[
3.3082699329,
0.4975081685,
-0.869277336
],
[
2.3203769874,
2.5926822695,
0.2252044443
],
[
3.3752227847,
3.0104442035,
0.6262403243
],
[
-0.3916906493,
0.359513742,
1.1348983325
],
[
-0.631074909,
0.3240121564,
-0.6143992877
],
[
-0.369147064,
-1.1758556047,
0.2753061499
],
[
1.8685195257,
-1.7265667867,
1.341081963
],
[
3.2217128982,
-0.5843560219,
1.1869720769
],
[
1.81501703,
-0.1854986411,
2.1963658858
],
[
2.333942768,
-1.22885789,
-1.8297300587
],
[
2.1342880104,
1.4601260441,
-2.7027867998
],
[
0.4713809346,
1.1159998604,
-2.0642568299
],
[
1.3683276826,
3.1536152238,
0.3727188847
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1438"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0720/MD_6146428528180155487860720.json
| null |
{"dipole-moment": 4.17, "electronic-spatial-extent": 1085.9072, "enthalpy": -422.488268, "heat-capacity": 33.848, "homo-energy": -0.24848, "homo-lumo-gap": 0.2114, "internal-energy-298K": -422.489212, "lumo-energy": -0.03708, "polarizability": 77.04, "zpve": 0.15391, "hash": "6146428528180155487860720686955265741735418924967548791849299066963757186331141263440859375113705916990781281111476413533534175457114427097923359136015574", "id": "MD_6146428528180155487860720"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9312176161310231068499269
|
9312176161310231068499269082575315017483682041464668468205672563114395990087838207395581585057680574682111828618518309424035379013166794656359593664836215
| 2025-04-16T18:13:31
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.998263
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5577026757750641314207157
|
5577026757750641314207157975921202977908362555543211564212895416978393743337629163324466413656867700326050150241974619525045264213531222309870226061469690
|
5708192742874113263209461305238540763150753007214081670610460969293445692752399322824516160977300977407107096331801917178610751939909042265053390314859142
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.4981471206,
0.0119434939,
2.2190870655
],
[
2.3083023119,
-0.562690332,
0.9851960409
],
[
2.591764305,
-2.0004461123,
0.7292681187
],
[
3.2718349842,
-0.9676726932,
-0.1487169333
],
[
2.2655326135,
-0.4493940333,
-1.185397579
],
[
1.337719784,
0.0240522865,
-0.0302895797
],
[
-0.1972292652,
-0.0959626699,
0.0464265837
],
[
-0.1743722817,
1.4285328575,
0.2508727375
],
[
1.26693574,
1.4698339891,
0.1161102167
],
[
2.4388453316,
0.9659608194,
2.0670743892
],
[
3.2359601596,
-2.4506651534,
1.4785256894
],
[
1.8375952653,
-2.6743724333,
0.3244595352
],
[
4.3499036969,
-0.8979023389,
-0.2146204181
],
[
2.617432613,
0.4129598671,
-1.7560412762
],
[
1.8460599323,
-1.1945858039,
-1.8711414607
],
[
-0.6747397168,
-0.4316786037,
-0.8757554101
],
[
-0.5715739299,
-0.6858793085,
0.8849979517
],
[
-0.6658888069,
2.0282174533,
-0.5231186154
],
[
-0.4989748572,
1.7808057656,
1.236618114
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2047"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5511/MD_4367096556772902133075511.json
| null |
{"dipole-moment": 1.554, "electronic-spatial-extent": 1037.9267, "enthalpy": -422.50195, "heat-capacity": 31.435, "homo-energy": -0.22744, "homo-lumo-gap": 0.29607, "internal-energy-298K": -422.502894, "lumo-energy": 0.06863, "polarizability": 75.17, "zpve": 0.156917, "hash": "4367096556772902133075511686186467956256848760617728489097218796372899461549520410104752047141744134762295128057491629932691152986705484489960863458953260", "id": "MD_4367096556772902133075511"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9310296825567870190959768
|
9310296825567870190959768904253669300424965887361160902760503952621603866007267833703234578735835185156543708355035647214937373829750470314863879763496874
| 2025-04-16T18:12:11
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.299993
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1076954604052457813325149
|
10769546040524578133251496846199923828446514748473808064388154112196137261315375315737203428450727617566598027146666157953285542455162312119104131464026860
|
11888372131047651768281206641330779656943316401705945286328199157400767482710181036590813210150733764921174703604272146802164587098296814373007758221083763
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.8183692232,
-1.8935070762,
1.2475428141
],
[
-2.2863028775,
-1.0886624847,
0.0694403329
],
[
-0.8365549483,
-1.1800023683,
0.0918309486
],
[
-0.0644073411,
-0.0599011376,
0.0258320682
],
[
1.1308889527,
-0.1612088263,
0.0197450976
],
[
-0.8299498895,
1.2453008551,
-0.0247537725
],
[
-1.940446436,
1.2037820159,
1.0653792785
],
[
-2.7498085617,
0.3669905655,
0.0380939332
],
[
-1.9705472873,
1.1130539249,
-1.0763668276
],
[
-2.3946425505,
-2.9006672394,
1.2360774501
],
[
-2.5575356843,
-1.4242466768,
2.2005018757
],
[
-3.9082414647,
-1.9748912667,
1.1873677876
],
[
-2.5952796995,
-1.5751350304,
-0.8653806323
],
[
-0.1303693379,
2.0777424989,
-0.0704057671
],
[
-1.6958048354,
0.7613957532,
2.033762915
],
[
-2.3798705906,
2.1921694291,
1.21679307
],
[
-3.8409470079,
0.4159498265,
0.049139632
],
[
-1.7571258429,
0.5781869268,
-2.0060408883
],
[
-2.4100253442,
2.0865842404,
-1.3048342056
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3549"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3309/MD_2666390349165845620703309.json
| null |
{"dipole-moment": 4.5512, "electronic-spatial-extent": 1034.7661, "enthalpy": -422.587622, "heat-capacity": 30.115, "homo-energy": -0.25607, "homo-lumo-gap": 0.27486, "internal-energy-298K": -422.588566, "lumo-energy": 0.01879, "polarizability": 75.09, "zpve": 0.158874, "hash": "2666390349165845620703309343088756346270932379977130568639155567868450600279916378771285145259980620708028674547232297639984225200126113627450090308125224", "id": "MD_2666390349165845620703309"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9310448484046366663440386
|
931044848404636666344038632614275580570465310156259910420696024098523979183840910661107746046806731144769832173245961695375096449469314276216506466164179
| 2025-04-16T20:16:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.623527
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1271384737976536009785658
|
12713847379765360097856580314537170605880880092606971577399091479293095648716928924434637832162066808849035776465516952393119524115994830721759385029889816
|
3963670055995618741581141360449867465945718787843718700551635355189417190621492081122071815355406321405232182767086333876015314648105875460500970743594644
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.3797709703,
0.536072923,
-0.3525958715
],
[
1.9046632808,
0.151171767,
-0.2327171106
],
[
1.2585119088,
-0.237250022,
-1.5531334733
],
[
1.688981161,
-1.5165263759,
-2.0374463989
],
[
0.4189842005,
-1.4288975728,
-1.3782044976
],
[
0.4638950236,
-1.8712747418,
0.0699016645
],
[
1.643304988,
-1.0859777714,
0.6504833663
],
[
2.0239020127,
-1.1559500833,
2.0634973393
],
[
2.7783537866,
-1.8492057866,
1.0667544189
],
[
3.8203097496,
0.7442917175,
0.6265857067
],
[
3.9462656277,
-0.2772875897,
-0.8102732162
],
[
3.4916857616,
1.4338069588,
-0.9688150335
],
[
1.334279615,
0.9978857735,
0.1768088248
],
[
1.0709912405,
0.5135364629,
-2.3175600308
],
[
-0.4475444319,
-1.6381336486,
-2.000243444
],
[
-0.4775827521,
-1.6041163069,
0.5662711702
],
[
0.6212849682,
-2.9466003329,
0.1897980071
],
[
2.5304592673,
-0.3123681706,
2.5326380919
],
[
1.4560243618,
-1.7875167504,
2.7465543168
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3172"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3938/MD_8392249241643097102163938.json
| null |
{"dipole-moment": 3.2454, "electronic-spatial-extent": 1021.0634, "enthalpy": -422.525361, "heat-capacity": 31.014, "homo-energy": -0.26186, "homo-lumo-gap": 0.34326999999999996, "internal-energy-298K": -422.526305, "lumo-energy": 0.08141, "polarizability": 73.94, "zpve": 0.156856, "hash": "8392249241643097102163938024408368167029428385910016269062802528674266100385448483346417269736136811996887412829953381126674767813148196955790102783023617", "id": "MD_8392249241643097102163938"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9313679580506023602778045
|
9313679580506023602778045289768529625941830515161126563517808970718670441683233869611084304496112227443889968314145045151639923671319233957512140535302530
| 2025-04-16T17:14:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.663065
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2076902554220135456290708
|
2076902554220135456290708572347065839706479649755575754398400238597471103935665262281177229006119820416903615543823027893135119426114167375426396531719654
|
4074498689984123937744060943303309956233561424489959002878676206180155975521613152176473216209959902082601142679729020091250147923044673098983859275897813
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0868071787,
0.200409073,
-0.1712742215
],
[
1.5258905467,
0.0044554969,
0.2309829611
],
[
2.0598166296,
0.6742442598,
1.5501687239
],
[
3.3188500055,
1.0818677845,
0.7845685534
],
[
3.7986651983,
-0.106804412,
-0.0677490947
],
[
3.2740146033,
-1.4959972816,
0.274792649
],
[
1.8470353893,
-1.3859890548,
0.2063125313
],
[
2.6698809997,
0.7277052653,
-0.5473253993
],
[
2.6282708833,
1.3285100233,
-1.7859245495
],
[
-0.5801389166,
-0.3157411536,
0.5256017771
],
[
-0.1761812537,
1.2629785118,
-0.1711188104
],
[
-0.0834359079,
-0.2022469154,
-1.1739174713
],
[
1.4607549133,
1.5405436288,
1.8467354527
],
[
2.1650712397,
-0.0010518654,
2.4051968321
],
[
4.0003709678,
1.8877692675,
1.0303553029
],
[
4.7658350397,
0.0112452623,
-0.5414741012
],
[
3.6026928909,
-2.2478890173,
-0.4521580862
],
[
3.5822189444,
-1.8319206997,
1.2748553735
],
[
2.078143658,
2.1173224967,
-1.7251866129
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1737"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1923/MD_9633999558234049942271923.json
| null |
{"dipole-moment": 1.9487, "electronic-spatial-extent": 954.7084, "enthalpy": -422.527365, "heat-capacity": 31.837, "homo-energy": -0.22799, "homo-lumo-gap": 0.2937, "internal-energy-298K": -422.528309, "lumo-energy": 0.06571, "polarizability": 74.12, "zpve": 0.157063, "hash": "9633999558234049942271923908449149540377651376681614693298664709465958490277002301873588446906601651410329142843906822734218996859489247003412772349303404", "id": "MD_9633999558234049942271923"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9297953454100272415217735
|
929795345410027241521773510262255956043607082196077375542345799467701507531117021229066794356714212511452246454841414116484013128136105364861677629803176
| 2025-04-16T20:09:39
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.577413
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1321487784601144099332224
|
13214877846011440993322248200355281304374274903680816635751469739513845164479878450572279153425257016383374782222204243372629083314360989799322823673189364
|
9926342370069439752821150049692317144626562163834655138484276285741255193783913069346758957811291094196847037986170018516318655458419259912237892720007196
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.82749511,
2.5308727801,
0.9815486128
],
[
-1.9205612196,
1.2984813844,
1.0514445366
],
[
-2.7290002554,
-0.0055643858,
1.1301859807
],
[
-1.8245457386,
-1.243469757,
1.2684009931
],
[
-0.7672330599,
-1.3186925909,
0.1807952037
],
[
-0.4600136275,
-2.3293168664,
-0.3990831214
],
[
-0.061389847,
0.0259368585,
-0.1516968649
],
[
1.119929301,
0.0507281051,
-0.3892086742
],
[
-0.9577930282,
1.2509456867,
-0.1544904085
],
[
-3.4839751682,
2.5865271114,
1.8557467757
],
[
-2.2405195402,
3.4538258854,
0.9425993195
],
[
-3.4613865394,
2.5007434157,
0.0876703364
],
[
-1.3117889053,
1.373303258,
1.9644564753
],
[
-3.4205795451,
0.0330702385,
1.9785947954
],
[
-3.3494077962,
-0.1008554481,
0.2285601576
],
[
-1.2851615814,
-1.1845897585,
2.2262765497
],
[
-2.3886841737,
-2.1798869794,
1.2718804935
],
[
-0.3272627935,
2.1422990921,
-0.220387735
],
[
-1.5586937318,
1.2062485604,
-1.0768770059
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4346"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3926/MD_1134778898983619478193926.json
| null |
{"dipole-moment": 4.7659, "electronic-spatial-extent": 1251.7999, "enthalpy": -422.594711, "heat-capacity": 32.734, "homo-energy": -0.23164, "homo-lumo-gap": 0.16275, "internal-energy-298K": -422.595655, "lumo-energy": -0.06889, "polarizability": 76.31, "zpve": 0.156488, "hash": "11347788989836194781939262943016325088781276522341733936795774743638723027641249722183874924321807503494054806555171077156089335336110692497737578645499519", "id": "MD_1134778898983619478193926"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9301467551950443545792798
|
9301467551950443545792798719619385038594052983353264412315125194713216569500988756311898279165475884435048055250412610527402442503091297300800383006957809
| 2025-04-16T20:18:09
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.226431
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9032752821540683167154473
|
9032752821540683167154473942163493843736203965763423476766987609719697679465232840573744850409458219598144903259096082525974650141601805760422136352170301
|
12234369997144852209553779332731766575970059229869040103616003725001181266264557516313467767463671563640740551930562142469111757433897364009539763334776186
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.0164124232,
0.0794805934,
0.3011800949
],
[
1.1788258011,
-0.00648288,
0.2165864688
],
[
2.6283906008,
-0.0965488957,
0.0989748218
],
[
3.0913046987,
-1.0228437247,
-1.0317430509
],
[
4.6068473733,
-0.9640849573,
-1.2408291125
],
[
5.0191061063,
-1.9036820326,
-2.2180560096
],
[
4.6244653446,
-3.2207993658,
-1.8648065186
],
[
3.1150118839,
-3.2860990863,
-1.6660185727
],
[
2.7069108812,
-2.3457172319,
-0.6843090236
],
[
-1.0726813156,
0.148438118,
0.3818997501
],
[
3.0471259202,
0.9035171784,
-0.0725277188
],
[
3.0573013989,
-0.4638464825,
1.039503024
],
[
2.597762597,
-0.7328507721,
-1.9737862416
],
[
4.9137321478,
0.0210194071,
-1.6054530317
],
[
5.1137068674,
-1.1596602624,
-0.2800722843
],
[
4.9448867102,
-3.8761794314,
-2.6802707051
],
[
5.1316764594,
-3.5346968243,
-0.9376237478
],
[
2.6073765367,
-3.0832379412,
-2.6228010226
],
[
2.8056981012,
-4.2722692887,
-1.3068452897
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0085"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7474/MD_5839464292845479976897474.json
| null |
{"dipole-moment": 0.5669, "electronic-spatial-extent": 1378.337, "enthalpy": -422.50859, "heat-capacity": 32.763, "homo-energy": -0.23782, "homo-lumo-gap": 0.29258, "internal-energy-298K": -422.509534, "lumo-energy": 0.05476, "polarizability": 77.8, "zpve": 0.156672, "hash": "5839464292845479976897474012571416253875881639315033090259309096357851915732357534068491969614811759752759327472210898026025607196426501282286547189935926", "id": "MD_5839464292845479976897474"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9299247214324514272596942
|
9299247214324514272596942794540973297918133536122807877825013673249936429032904367163845770256484018203007834316389368019328181727705067232794297207002507
| 2025-04-16T20:03:00
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.061149
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8193671600170746903096412
|
8193671600170746903096412171924724342837661749825383243507595705449587160056191451609194230875915275719759667493320846434482096038626007878279913341533652
|
12818788340897467496401678975767954425307380176289262421401525008351968164070609180335093484800957393832518992602609267750546053195301830265006833589798774
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.8448749683,
-2.9387263028,
0.0275192406
],
[
0.897417463,
-1.4182190586,
0.1204339516
],
[
1.7981677002,
-0.7662300247,
-0.9325770582
],
[
2.3628119695,
0.547733139,
-0.3148293662
],
[
1.7979902029,
0.642090743,
1.1032444061
],
[
1.9343596096,
-0.892417543,
1.1617225823
],
[
2.0932463881,
-1.4676139458,
2.4087259998
],
[
3.0061340066,
-0.7901912097,
-0.0533468138
],
[
4.2465520112,
-1.3229190148,
-0.2929385639
],
[
0.3830304066,
-3.3740800064,
0.9219448391
],
[
0.2529553966,
-3.2642360362,
-0.83382058
],
[
1.850003492,
-3.3624677677,
-0.0866964614
],
[
-0.1135319917,
-1.0048336856,
0.2322393534
],
[
1.7664566506,
-0.8961785861,
-2.0068437542
],
[
2.7060350195,
1.3477078809,
-0.9575391371
],
[
2.4982962342,
1.1309051525,
1.786284226
],
[
0.7914387947,
1.0505112122,
1.2457555116
],
[
2.1351172691,
-2.4243679444,
2.3004713421
],
[
4.8926519788,
-0.8412559217,
0.2364385122
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
8,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2866"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0260/MD_3024771088808392575630260.json
| null |
{"dipole-moment": 0.3397, "electronic-spatial-extent": 1002.0894, "enthalpy": -422.504249, "heat-capacity": 33.566, "homo-energy": -0.22308, "homo-lumo-gap": 0.28686, "internal-energy-298K": -422.505193, "lumo-energy": 0.06378, "polarizability": 74.68, "zpve": 0.15605, "hash": "3024771088808392575630260535773248354776168489271641602039668927426197920621433264790629113230463771344364412975689246056469006333492155411605482959340880", "id": "MD_3024771088808392575630260"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9304992434336471353812731
|
9304992434336471353812731634149136651634436591045030829242099352696220136976948289218486794527971403251450522105670174218264120910056358825524458959131010
| 2025-04-16T21:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.403523
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1106420546614263375644796
|
11064205466142633756447969205513085611719573042951957613910492515652051673698484584250059592613000563902017475189902450338339152319465317285884670389784929
|
5823729352770297513334055463615548057702988610449992746022999869194307057112710513511473354071836842571620523285761344137840277653798532670717875580300730
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.2688440909,
0.6741816414,
-0.0718929194
],
[
-2.5354500711,
1.953362207,
-0.3125645204
],
[
-3.0428738479,
3.124369228,
0.3496882204
],
[
-2.7689539002,
3.9337769653,
-0.8257524317
],
[
-2.1136372113,
2.7575706803,
-1.5299348943
],
[
-1.0704169659,
2.1534542718,
-0.6009599483
],
[
-0.2560121502,
0.9952888131,
-1.1559493416
],
[
0.2008022703,
0.0622215687,
-0.0531547538
],
[
-0.0754136704,
-1.108011206,
0.0113601691
],
[
-3.2746240343,
0.4501574403,
1.000938777
],
[
-4.3081345305,
0.7500751113,
-0.4056572985
],
[
-2.7918673975,
-0.1656466972,
-0.5824478877
],
[
-3.7046338092,
4.2633811681,
-1.292072055
],
[
-2.1438093383,
4.8052995402,
-0.596405469
],
[
-2.1576754361,
2.5266733763,
-2.586389678
],
[
-0.5267672584,
2.8248906953,
0.0631201681
],
[
-0.8234713687,
0.4121863556,
-1.886856671
],
[
0.6354272068,
1.3924913259,
-1.6622988321
],
[
0.8207461438,
0.5485788345,
0.7355725863
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2382"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0550/MD_2409219223351741987190550.json
| null |
{"dipole-moment": 2.7185, "electronic-spatial-extent": 1300.3183, "enthalpy": -422.513685, "heat-capacity": 33.062, "homo-energy": -0.23388, "homo-lumo-gap": 0.20874, "internal-energy-298K": -422.514629, "lumo-energy": -0.02514, "polarizability": 76.6, "zpve": 0.154549, "hash": "2409219223351741987190550276603380762223849500207140432593542432635374495863560729095874049480672745639567852327690518875510399695409969053404781089243169", "id": "MD_2409219223351741987190550"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9314905177497489330819532
|
9314905177497489330819532766273514234880196953965641582761961255446288705647454138374222817844680502510524979137787727686221567356670551476929107528061280
| 2025-04-16T20:27:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.878906
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8088537412766291389181544
|
8088537412766291389181544988967236240463733018683069389721596866238225689473572196074826360554414068939159486048419280948575635591739352447510120152549808
|
5157002667085289198731522754387512165009649363096742267287131722287650076883491698999120932075394662654478546131646304484617859200701389577406244334524524
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.0085336375,
-0.969104423,
-1.0569621259
],
[
2.3427698472,
-0.6661161705,
-1.4664652225
],
[
3.0082476878,
0.3734201728,
-0.7636154742
],
[
3.2115028096,
0.07440732,
0.7255705833
],
[
2.0000178684,
-0.055009714,
1.4616045026
],
[
0.8689053613,
0.6148946284,
0.9732165943
],
[
0.2706628767,
0.1462120345,
-0.3305484636
],
[
0.9119744624,
1.5213892379,
-0.2299143217
],
[
2.2454392822,
1.6918330643,
-0.9233040703
],
[
0.4692183937,
-1.2338919785,
-1.9731388787
],
[
1.0243862155,
-1.8606485228,
-0.4120610837
],
[
3.9973636599,
0.4382083831,
-1.2288236943
],
[
3.7477396619,
-0.8710895894,
0.8530275415
],
[
3.830117141,
0.8793656438,
1.1541711521
],
[
0.2067502938,
0.8677943501,
1.7947244194
],
[
-0.8110359208,
0.0853595406,
-0.4029717231
],
[
0.2506637779,
2.3828222817,
-0.2208999091
],
[
2.1131593406,
1.91262934,
-1.9877379738
],
[
2.8160562234,
2.5151802311,
-0.477037592
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0607"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8691/MD_3224758698686076801858691.json
| null |
{"dipole-moment": 1.4582, "electronic-spatial-extent": 879.8089, "enthalpy": -422.537076, "heat-capacity": 27.668, "homo-energy": -0.23113, "homo-lumo-gap": 0.30466, "internal-energy-298K": -422.53802, "lumo-energy": 0.07353, "polarizability": 73.18, "zpve": 0.160867, "hash": "3224758698686076801858691908494550732847216856780169685978858458654451634893139603424359542282721930617889074754995268264834014009682499465444207355768588", "id": "MD_3224758698686076801858691"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9314657681961660735051534
|
9314657681961660735051534055487810025532455447370610170677783076339255686463646221599886275635822075926180132496056490157202454654341448946155990550345857
| 2025-04-16T21:17:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.940286
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9189970756591341232888172
|
9189970756591341232888172190731328900424096884071535073422092492108577345313748790227676597879564481269209650473104738856819371831544055123443619888590405
|
2573370585922333557509572139190223376850989184333419241161842164198918965795920026689724640964402367461410477484512340786378934648262808532943201051181373
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5615759704,
0.1025740377,
0.783347668
],
[
0.1978958458,
-0.1166000265,
-0.3397371876
],
[
-0.601973245,
0.6555459119,
-1.087715816
],
[
-1.0791579303,
1.8695395345,
-0.51585973
],
[
-1.7033929529,
2.9017059621,
-1.4779414625
],
[
-1.4254871148,
3.8504322649,
-0.2726488752
],
[
-0.1409790115,
3.0036031076,
-0.0254437609
],
[
-2.3901317124,
3.2964801521,
0.7994636273
],
[
-2.1214494833,
1.7668133088,
0.6138352563
],
[
0.4801281041,
-1.0017741622,
-0.9312959007
],
[
-1.0609239622,
3.1073727814,
-2.3362825156
],
[
-2.7385495665,
2.74918216,
-1.7957765313
],
[
-1.3773286272,
4.9299926315,
-0.4024325646
],
[
0.6523745348,
3.2221217303,
-0.7433094828
],
[
0.2576314084,
2.9335001496,
0.9874406409
],
[
-2.1365072922,
3.6452402197,
1.8041298047
],
[
-3.4305707535,
3.567290447,
0.5998684295
],
[
-1.7079401848,
1.2899792246,
1.5030258226
],
[
-3.0070991468,
1.210211405,
0.2953131381
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0899"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5618/MD_1006478760415463167975618.json
| null |
{"dipole-moment": 1.8332, "electronic-spatial-extent": 1083.3414, "enthalpy": -422.574223, "heat-capacity": 29.708, "homo-energy": -0.2742, "homo-lumo-gap": 0.28243, "internal-energy-298K": -422.575167, "lumo-energy": 0.00823, "polarizability": 74.99, "zpve": 0.158836, "hash": "10064787604154631679756184038649160900226389541046826438688376111023396274765444520158694498242158500841506259752779229154983118976040079085023202725672238", "id": "MD_1006478760415463167975618"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9319005460458439332738138
|
9319005460458439332738138960172533650017132381956074506373618936574354702187149322400221340597932491269816058475346373655869574060910852303393978790224253
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.981964
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7475231771364180820389370
|
7475231771364180820389370377480414563215874482274385774708976209868010579768381220726698401044112020072481477321905214073084850637439654583586508836451532
|
11526183649616058168161982176969116408713555985558924156052726799227938594970532166900980472557450725911100592419965993419839860190628725301289112003881824
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9637470072,
1.6046840054,
0.1151054054
],
[
1.3527249718,
0.2038781686,
0.0320050373
],
[
-0.1761020557,
0.2728913329,
0.0110030763
],
[
1.9100575316,
-0.7813556092,
1.0979462363
],
[
3.3543226274,
-0.6508733039,
0.9353417574
],
[
3.1634910718,
-1.3359016395,
-0.2999735141
],
[
1.9512961315,
-2.1141809526,
0.2011497088
],
[
1.2058219191,
-1.9112368984,
-0.9966635961
],
[
1.9514722461,
-0.6622104693,
-1.1120874779
],
[
1.6151438429,
2.1273737645,
1.0124865135
],
[
3.0533763674,
1.5705868529,
0.1481344396
],
[
1.6560885772,
2.2004388806,
-0.7516350222
],
[
-0.5425929282,
0.7565704615,
0.9234498152
],
[
-0.5258909397,
0.8688414055,
-0.8390026942
],
[
-0.6258114465,
-0.717788068,
-0.0655149705
],
[
1.5744465789,
-0.7267247572,
2.1324442933
],
[
4.0574979794,
-1.7043285489,
-0.7990958999
],
[
1.9079835519,
-3.1077593083,
0.6427786372
],
[
2.0107545759,
-0.2744346766,
-2.1279225655
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1468"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9176/MD_8425489745499946900639176.json
| null |
{"dipole-moment": 0.2802, "electronic-spatial-extent": 925.8674, "enthalpy": -422.503189, "heat-capacity": 30.493, "homo-energy": -0.23854, "homo-lumo-gap": 0.30067, "internal-energy-298K": -422.504134, "lumo-energy": 0.06213, "polarizability": 73.1, "zpve": 0.157011, "hash": "8425489745499946900639176454521546346255246325193406907351171897561288834397811005493210873438129350145976036187668138118817111331875778625149200488860122", "id": "MD_8425489745499946900639176"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9319738397763270222984569
|
9319738397763270222984569289133429479661471266333876440931127515376556037209397934599985471119164526361910404273568121429475027183839475198553324119212338
| 2025-04-16T18:56:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.925564
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1979281879969202277899574
|
1979281879969202277899574580715128326640775252229932419562597415597130858520367666063331598594971181332080772420998017770710317574481861781759445666960870
|
3652713640871311536392578117048305698291987515785255510654931891966398814908167128616844104143389605747379558507783408410037605013178378711467234550491579
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-5.393352474,
-0.6907198422,
0.1436655641
],
[
-4.0737026105,
0.0623506267,
0.1148454874
],
[
-2.973553752,
-0.3153240851,
1.1531889378
],
[
-1.9258673111,
-0.1976361781,
0.0324620054
],
[
-3.0504723381,
-0.2635350959,
-1.0156062301
],
[
-0.5784811841,
-0.9268804311,
-0.0327382312
],
[
0.0090572024,
0.4832183268,
-0.0199039388
],
[
1.0801449964,
0.9980007247,
-0.0455986496
],
[
-1.2147551861,
1.0980267041,
0.0381809997
],
[
-5.9593113054,
-0.4658642867,
1.054261798
],
[
-6.0219826533,
-0.4236678527,
-0.7128169243
],
[
-5.2291360221,
-1.7742811956,
0.1119668698
],
[
-4.2534400273,
1.141273142,
0.1469838217
],
[
-2.8285382187,
0.335412949,
2.0180752949
],
[
-3.0745937646,
-1.3513387228,
1.4938637365
],
[
-2.9659569836,
0.4279364669,
-1.8565823521
],
[
-3.1771309052,
-1.2823008638,
-1.397271858
],
[
-0.3152429597,
-1.5326216705,
0.8368147121
],
[
-0.378494833,
-1.4900344556,
-0.9466321733
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3856"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3231/MD_4455264451027871034273231.json
| null |
{"dipole-moment": 4.3259, "electronic-spatial-extent": 1353.0609, "enthalpy": -422.571562, "heat-capacity": 32.135, "homo-energy": -0.27001, "homo-lumo-gap": 0.2848, "internal-energy-298K": -422.572507, "lumo-energy": 0.01479, "polarizability": 76.46, "zpve": 0.156156, "hash": "4455264451027871034273231236920288192090789761066594132953905523394654082642908690102895362994763439346979357952918382629503047273447491405485897091519993", "id": "MD_4455264451027871034273231"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9317663968264887701980785
|
9317663968264887701980785552853727358662429771151133598086403265556910934209590079073675206079370211637486574779050501006588896348671007906878864762066755
| 2025-04-16T16:08:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.885427
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7476794270999274227551154
|
7476794270999274227551154510945804795742555010538827704909476672646431308990171868928230299624585146609542673947313931428076241079669928748022476147173803
|
9153006370788441252095568219116462736332928245083661466357850751022019176952065741205188407240831756192454220212426401431562570600943027304330584008336425
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.1463468953,
1.347039251,
-2.5466001882
],
[
-1.7875470961,
0.7457703344,
-1.2951250345
],
[
-1.7322279315,
-0.83265866,
-1.2738788376
],
[
-0.966526268,
-1.1354316447,
0.0238714857
],
[
-1.8008641413,
-0.8051877081,
1.1414706699
],
[
-1.8823192667,
0.6434326285,
1.2029682522
],
[
-1.0406687786,
1.1323275933,
0.0158118815
],
[
0.0314734373,
0.0333488812,
0.0337079503
],
[
1.2277526915,
0.0739979771,
0.0217529516
],
[
-1.6560297211,
0.9961100143,
-3.4499020109
],
[
-1.1973008309,
2.4407119051,
-2.5341302336
],
[
-0.0910886876,
1.0626775438,
-2.627199765
],
[
-2.8259995053,
1.085987141,
-1.2261699346
],
[
-2.7243123102,
-1.288884659,
-1.2469383192
],
[
-1.1991918151,
-1.2200830707,
-2.1489099298
],
[
-0.5690080933,
-2.1400084242,
0.1517333272
],
[
-2.9336401846,
0.9482995041,
1.132381788
],
[
-1.481814036,
0.9852210324,
2.1651767151
],
[
-0.686883817,
2.1594715507,
0.0802906621
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4269"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7188/MD_1149149473396670877467188.json
| null |
{"dipole-moment": 2.6282, "electronic-spatial-extent": 1003.4265, "enthalpy": -422.572083, "heat-capacity": 30.216, "homo-energy": -0.2278, "homo-lumo-gap": 0.20582, "internal-energy-298K": -422.573027, "lumo-energy": -0.02198, "polarizability": 73.99, "zpve": 0.158617, "hash": "11491494733966708774671889496251552814360148947312834771849577176743623271148323375877148826369602416259965605427098762704440351852991886175722071344875142", "id": "MD_1149149473396670877467188"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9320990827546860791783086
|
932099082754686079178308668317601092227174924649070667572453463214391327183977048886435560078577889589174875390207940660637513661855308675080632319743600
| 2025-04-16T18:26:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.376592
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4778700408504810605836369
|
4778700408504810605836369839592747460308891432748094478623384689054162498653913907484342140078509637478678380445734602404890856084180419855073146285661865
|
4122712951734628876737564471013390834815515506881873782641377611702904685922813798708091310196823734696183191327163520910146372554900103238052625614836305
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
4.2163687786,
-2.1803141439,
0.6474412659
],
[
3.3942295252,
-0.9300629704,
0.5461639059
],
[
3.5517300366,
0.2825302534,
1.4478777373
],
[
2.2351519891,
-0.4472878751,
1.3940035755
],
[
1.6574104857,
-1.105385465,
2.4647551073
],
[
1.4281444067,
-0.1131300873,
0.079661226
],
[
-0.0524189866,
-0.1927680043,
-0.0784741058
],
[
2.1866910007,
0.8413908601,
-0.6831366365
],
[
2.5642327317,
-0.5489306285,
-0.7270929453
],
[
4.4395161457,
-2.4121209979,
1.6931747882
],
[
3.6866093679,
-3.0422003514,
0.2251613438
],
[
5.1689849086,
-2.0804202049,
0.1135544772
],
[
4.1227758368,
0.0723498154,
2.3482147558
],
[
3.665191254,
1.2794389832,
1.0402239224
],
[
1.3953027095,
-0.4487800067,
3.1198797505
],
[
-0.5446520284,
0.6583456884,
0.4064888218
],
[
-0.3266464279,
-0.1878843109,
-1.1366223395
],
[
-0.4313226406,
-1.1079947347,
0.3859766052
],
[
2.6202671169,
-1.0213728296,
-1.7020282558
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1938"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1860/MD_8084137123428671503291860.json
| null |
{"dipole-moment": 1.0968, "electronic-spatial-extent": 1065.478, "enthalpy": -422.477656, "heat-capacity": 34.982, "homo-energy": -0.22061, "homo-lumo-gap": 0.28644000000000003, "internal-energy-298K": -422.4786, "lumo-energy": 0.06583, "polarizability": 75.4, "zpve": 0.153814, "hash": "8084137123428671503291860697990244294935003345566854052349059540936569698720942084382304022267639987923945943663338445929072922719639958725278243925254653", "id": "MD_8084137123428671503291860"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9320664214982568991352354
|
9320664214982568991352354889772461505013373173130960718394364494451512800246021985484257071337276839610455257022626156440390313145872338662937391705391304
| 2025-04-16T16:08:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.940847
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3139836478893973002329057
|
3139836478893973002329057369129106043496945975539886326662089949341887158243208540506132908288651859575511717932611455082802919548077981522415925598113916
|
9552109944773561949473550473096711024627503755736190876688215649063665855742319658967617242434203144707672118318672851402437614396534359897681628175786004
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.7862694643,
-2.8156978692,
0.1637502128
],
[
2.0510638029,
-1.9039025241,
1.1454854261
],
[
1.1088323755,
-0.9695947753,
0.3845343241
],
[
0.093996543,
-1.6872521377,
-0.3127584962
],
[
2.9672593851,
-1.3405375685,
2.30707059
],
[
2.9486627417,
-2.683483452,
2.89043793
],
[
1.5531009073,
-2.6613808751,
2.4505876642
],
[
0.9897792387,
-1.5233863568,
3.314765617
],
[
1.9617265503,
-0.6125359606,
3.2145166622
],
[
3.396194953,
-3.5532667561,
0.6850933349
],
[
2.0618635635,
-3.3252329589,
-0.4774359713
],
[
3.4385159455,
-2.2234435014,
-0.4891000358
],
[
0.6716742458,
-0.214970617,
1.0465983643
],
[
1.6779892533,
-0.4412337049,
-0.3890192556
],
[
-0.5215681959,
-2.0306856606,
0.3425480391
],
[
3.9628194296,
-0.9294346145,
2.1408038466
],
[
1.0690321758,
-3.6379848597,
2.4327241988
],
[
0.0449413048,
-1.498045878,
3.8375572198
],
[
2.0503701858,
0.3804196305,
3.629674959
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4845"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8445/MD_4498155607073967046418445.json
| null |
{"dipole-moment": 1.6355, "electronic-spatial-extent": 1039.6113, "enthalpy": -422.49954, "heat-capacity": 32.688, "homo-energy": -0.23839, "homo-lumo-gap": 0.22941, "internal-energy-298K": -422.500484, "lumo-energy": -0.00898, "polarizability": 74.23, "zpve": 0.156329, "hash": "4498155607073967046418445147028167417566841930039273224262409252143728338561881075965186652747518809808228351432228900751367828431903041298053003876127252", "id": "MD_4498155607073967046418445"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2791218046361862613162552
|
2791218046361862613162552760889062613988996907043845742974867377813913377794310009197964588638707097874675486622248046072697134659906024887875668976326905
| 2025-04-16T17:13:10
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.496305
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1284598309131596727165364
|
12845983091315967271653640922220315267717321119557838266921112939836922927744693998286431539160621126292939358574296622529705005214294415459471611388741151
|
2421388392653102117992001591354887553675354521397502762460398662958960580951397109313146111400756138682557743765776357773189692179357151672594725542245316
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1522027325,
-0.2017031073,
-0.3195392573
],
[
1.462500974,
0.1827081032,
0.3325762489
],
[
1.5468966762,
1.6015780777,
0.3437743984
],
[
2.5521721749,
2.1119960455,
1.2404380608
],
[
2.1620274667,
1.6689107474,
2.6602618572
],
[
2.4967850225,
0.1775605281,
2.4921967298
],
[
1.4898157383,
-0.3906139037,
1.6329409286
],
[
3.8471018254,
0.2551602636,
1.7783258676
],
[
3.8791683107,
1.3749633883,
1.0537122839
],
[
-0.6830471035,
0.1970017531,
0.2609906585
],
[
0.1097515085,
0.2053170521,
-1.3327469368
],
[
0.0674554184,
-1.2901272465,
-0.3665156945
],
[
2.3140563556,
-0.212880809,
-0.2410304506
],
[
2.5857268104,
3.1879858623,
1.0650561145
],
[
2.7931448008,
2.1411348815,
3.4179286113
],
[
1.1068363982,
1.8410877215,
2.8796637796
],
[
2.4823154235,
-0.4236694924,
3.4021148352
],
[
4.588431862,
-0.5341998813,
1.7953430033
],
[
4.6519331149,
1.6833394458,
0.3603955216
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4118"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4579/MD_6696015317551096284744579.json
| null |
{"dipole-moment": 1.5321, "electronic-spatial-extent": 976.6001, "enthalpy": -422.559252, "heat-capacity": 29.653, "homo-energy": -0.25286, "homo-lumo-gap": 0.24534999999999998, "internal-energy-298K": -422.560196, "lumo-energy": -0.00751, "polarizability": 74.73, "zpve": 0.159175, "hash": "6696015317551096284744579311353970404034334354044942385383844230541617262453919716731357649594020714077471953102292626340018960008229515863121685158201207", "id": "MD_6696015317551096284744579"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2795421449496431639430265
|
2795421449496431639430265469939918813987256429802678847624694221268248882541038896562164497659558814342289385798070165460372561775650075286872175876060238
| 2025-04-16T16:29:45
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.847213
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1795726393927847629078967
|
1795726393927847629078967706119678393690125323442051600698707366947297338341038867498195770118064272226382063879105380768992626613508642622143088032644342
|
1703458865832593871655955438918262590939183219450862956484119996514562912120682724297927755832331636682944801822226989362537316835469380737796342872385855
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0252252065,
0.302988918,
0.2104410306
],
[
1.4919600599,
0.0254413655,
0.2058690484
],
[
2.2575136425,
0.3141730477,
-0.9701472579
],
[
2.6938653559,
0.8794152738,
0.281197503
],
[
3.4999892921,
-0.2017077161,
1.0376896577
],
[
4.288504135,
-1.2240685274,
0.1652291629
],
[
3.0342009423,
-2.1552095761,
0.1179778231
],
[
2.2451618067,
-1.1184351466,
0.9725304726
],
[
1.6516097309,
-1.5173950035,
2.1742645818
],
[
-0.3654934101,
0.2405682131,
1.2305303652
],
[
-0.1787960531,
1.3012928031,
-0.1858662887
],
[
-0.5144728119,
-0.42328557,
-0.4092167141
],
[
2.8030051872,
1.9587874871,
0.3085030165
],
[
3.9042646315,
0.1005591634,
2.0030892884
],
[
4.6087286392,
-0.840505549,
-0.8039881445
],
[
5.1452864599,
-1.663534645,
0.6796779074
],
[
2.6329609074,
-2.3626825582,
-0.8756916896
],
[
3.1706410804,
-3.0924040297,
0.6636243234
],
[
0.9200178579,
-2.1101764999,
1.966577444
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1987"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9660/MD_1608683753978993005339660.json
| null |
{"dipole-moment": 1.2081, "electronic-spatial-extent": 1001.8032, "enthalpy": -422.496357, "heat-capacity": 32.974, "homo-energy": -0.2391, "homo-lumo-gap": 0.30582, "internal-energy-298K": -422.497302, "lumo-energy": 0.06672, "polarizability": 74.47, "zpve": 0.155371, "hash": "1608683753978993005339660951739316489641297657382346529587883744650429428507430448331297931852798150021389328387294132570828564420154919047373636742514818", "id": "MD_1608683753978993005339660"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2782615142226393025310754
|
2782615142226393025310754152295535891271368479129739387539299266302934422221967656533764509276838611819045445317495207394830152344016501722897997140606797
| 2025-04-17T18:37:27
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.045956
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5838430371157393040608750
|
5838430371157393040608750575796147389076769013029503934324403979443943494691521204608761766028490022612884311610727308929378787581065616756423401161784018
|
9959697661441167675192159622270167139701304279653279969600251814714251569058018541689077750392799231581254890994758945088822883597482699568281383673694228
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.9220349153,
0.4994089382,
-0.1140442423
],
[
0.5305129703,
0.7714779911,
0.0323921271
],
[
-0.2523259465,
0.4456783229,
-1.2134210485
],
[
-1.2540072912,
-0.4395625544,
-1.2022386329
],
[
-2.0395701216,
-0.746370589,
-2.4235970302
],
[
-1.4755181274,
-1.6998402652,
-3.3498648323
],
[
-1.5075416686,
-0.3169400391,
-3.7241770684
],
[
-0.1616361732,
0.3957821005,
-3.7677984363
],
[
0.1493458581,
1.1766703257,
-2.4765799652
],
[
2.0091267417,
-0.4409148908,
-0.3048516942
],
[
0.1045482954,
0.2392456479,
0.8955212498
],
[
0.4744778178,
1.8461183384,
0.2468117456
],
[
-1.5289506861,
-0.9481142637,
-0.280773364
],
[
-3.1164118682,
-0.8544045493,
-2.2946236597
],
[
-2.2096316105,
-0.0980086616,
-4.5281123806
],
[
0.606006636,
-0.3689131597,
-3.926171928
],
[
-0.1220851106,
1.0715973724,
-4.6279364363
],
[
1.2185700746,
1.403535081,
-2.4273182526
],
[
-0.3646158154,
2.1492701746,
-2.490476401
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5358"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9350/MD_1080024448873688035069350.json
| null |
{"dipole-moment": 1.3433, "electronic-spatial-extent": 1258.9811, "enthalpy": -422.539508, "heat-capacity": 31.592, "homo-energy": -0.24525, "homo-lumo-gap": 0.24040999999999998, "internal-energy-298K": -422.540452, "lumo-energy": -0.00484, "polarizability": 77.2, "zpve": 0.158019, "hash": "10800244488736880350693502900114736309909659674059898318412755456999162051814065054203239988568787657118739076761703207152672723875381687908713444437508533", "id": "MD_1080024448873688035069350"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9322548315051376730674194
|
9322548315051376730674194671087934707460567400366234743240893355607826113257256758556267387626471846529937050457831092458616034093907610052328270237578175
| 2025-04-17T18:26:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.66887
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4691923856370748011573667
|
4691923856370748011573667031947752400747679099123297137991403413501993158328492560278623546990830439056769087820427542029938007434868140698885792444513109
|
2064759459914424200809008069628609614146251054204729376725200104223645789121844565290199549952042329854799742766587174600065006181791707812928006328064903
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.195489919,
1.6838303361,
-0.2564275108
],
[
-0.2967981293,
1.5181294634,
0.1674622233
],
[
-0.0759708822,
0.0063018839,
0.1014213851
],
[
1.4432806127,
0.1784306817,
0.0698225389
],
[
-0.7812794936,
-0.966087779,
0.8734070723
],
[
-0.897536026,
-1.0143082233,
-0.5370550227
],
[
-2.2045277312,
-0.9380915135,
-1.3177917714
],
[
-1.75148524,
-2.0034930155,
-2.1845776763
],
[
-0.547858518,
-2.2134781014,
-1.4107289346
],
[
1.3021215401,
1.899961287,
-1.3215835305
],
[
1.7842732991,
2.4073792305,
0.308865233
],
[
-0.4793955176,
1.8486279256,
1.1940484515
],
[
-1.0636032844,
1.9462221559,
-0.4832603672
],
[
1.8805902436,
0.0316597962,
1.0616233056
],
[
2.0047270456,
-0.4161055762,
-0.6554344967
],
[
-3.0925373085,
-1.2182591453,
-0.7367241641
],
[
-2.4048979953,
-0.0106078191,
-1.8686605313
],
[
-0.5524044726,
-3.1737808813,
-0.8792302594
],
[
0.3590279386,
-2.1384078157,
-2.0237154547
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0115"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4323/MD_2912514993518117223374323.json
| null |
{"dipole-moment": 2.0945, "electronic-spatial-extent": 1201.635, "enthalpy": -422.489146, "heat-capacity": 30.891, "homo-energy": -0.25181, "homo-lumo-gap": 0.31660999999999995, "internal-energy-298K": -422.49009, "lumo-energy": 0.0648, "polarizability": 75.65, "zpve": 0.156222, "hash": "2912514993518117223374323314704121364065363867519062808011566481654174642370249462289143984475667586991305717769721900203435914346527006192685855983819924", "id": "MD_2912514993518117223374323"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9325891216195606742014809
|
9325891216195606742014809919504680492383733718389436725438473178878783245356948787722447125091298239761770451266495539565917070033727888688796441117514256
| 2025-04-16T19:00:55
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.24615
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1289346311309692694859000
|
1289346311309692694859000312101522878953101594036063344748530279759303732451421767398470652089653801589227568516773626863607608910839670406456324113273922
|
2853223785294957549513646311254785395828098359231835475707075154756641530669963876833338813172611698660091111744285270530221286701681713590952486012549314
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.1393991529,
2.8420374366,
-1.1291049875
],
[
-1.101371476,
2.3342379585,
-0.4327222178
],
[
-2.3040782739,
2.5624048949,
-1.1168537941
],
[
-1.1691831501,
2.2681440454,
1.0624689228
],
[
-1.0864225648,
0.9818518129,
0.2562519747
],
[
-2.1061628731,
-0.1565080127,
0.098429954
],
[
-0.9229796164,
-1.1786178932,
0.0252411298
],
[
0.0484890716,
-0.0015384415,
0.2430162825
],
[
1.2390919158,
0.0960768691,
0.3704089813
],
[
1.0414530771,
2.504829457,
-0.6135327134
],
[
0.1712930623,
2.4767391581,
-2.1601128318
],
[
0.1427843429,
3.9387555405,
-1.1559840662
],
[
-2.4705987082,
3.5118075122,
-1.1152244119
],
[
-0.2903099511,
2.535784273,
1.6410950012
],
[
-2.1265173191,
2.4776175622,
1.5282477009
],
[
-2.7617582373,
-0.2984297464,
0.9603217127
],
[
-2.7155167071,
-0.0880834201,
-0.8036452451
],
[
-0.8883092252,
-1.936295305,
0.8127921573
],
[
-0.7921039902,
-1.6766410216,
-0.9397858992
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1524"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4095/MD_4762079755656640076744095.json
| null |
{"dipole-moment": 2.5634, "electronic-spatial-extent": 1130.8046, "enthalpy": -422.545314, "heat-capacity": 34.849, "homo-energy": -0.23403, "homo-lumo-gap": 0.21488, "internal-energy-298K": -422.546258, "lumo-energy": -0.01915, "polarizability": 77.82, "zpve": 0.154335, "hash": "4762079755656640076744095952294177201479122406928786021646269920127666615003636618543763479204752743416516561251343695870524306211459226569005427707710765", "id": "MD_4762079755656640076744095"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9326686849719793459167873
|
9326686849719793459167873221584372099531310975065239468198850879825606381398080688336471297084498494275272160315635552316900594398557628021022475812810548
| 2025-04-16T21:22:14
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.151581
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1135136768929636523760974
|
1135136768929636523760974570387855814853908566140444371947736697988638100786068134896520292214686969207578624711820652073180874814621480847004826223810128
|
13033085500093141784069848498547122362105502065862122430105718746176411867250281872829281470496044748155817846858213651039254497431063967324371556467771179
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.2064341902,
-0.1693587087,
0.0677245896
],
[
1.2868319927,
-0.0060967004,
-0.1088247193
],
[
1.9988685468,
-0.5911830226,
0.9661935426
],
[
2.0697092802,
1.1987419063,
-0.5510278529
],
[
1.5380482382,
1.9435932982,
-1.8067829915
],
[
0.3323442244,
1.3306307178,
-2.2972460432
],
[
1.59947306,
0.72517392,
-2.6146982545
],
[
1.9200266912,
0.4453110685,
-4.0444386103
],
[
2.1118665301,
-0.0960196644,
-1.385812324
],
[
-0.5015829765,
0.2580682293,
1.0317324587
],
[
-0.7706757822,
0.302628075,
-0.7304309193
],
[
-0.4563273837,
-1.2390161424,
0.0871440115
],
[
1.7300041671,
-1.5154322229,
1.0150323356
],
[
2.8569451804,
1.5944544267,
0.0772617217
],
[
1.6968999057,
2.9879244302,
-2.0511324781
],
[
1.4112832634,
-0.46390026,
-4.3854503748
],
[
1.5969527912,
1.2776836105,
-4.6751425256
],
[
2.9966538171,
0.2973408602,
-4.1777453426
],
[
2.9368267641,
-0.7946047914,
-1.4493356238
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1421"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9723/MD_1292853112980364512029723.json
| null |
{"dipole-moment": 1.5563, "electronic-spatial-extent": 1127.5866, "enthalpy": -422.469853, "heat-capacity": 34.773, "homo-energy": -0.22392, "homo-lumo-gap": 0.28244, "internal-energy-298K": -422.470797, "lumo-energy": 0.05852, "polarizability": 75.77, "zpve": 0.153663, "hash": "1292853112980364512029723778905523846445950157345188211523680626901252943288988551950541757644311228924995445788610064034077774740184986005363759480417262", "id": "MD_1292853112980364512029723"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9329055292732269678242199
|
9329055292732269678242199009440202460572951480631792467758598572196837005351071839231506330288596612694776399191166636976118122344296115168424164209629220
| 2025-04-16T18:09:29
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.441591
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4970585455513985027078481
|
497058545551398502707848167799405550801154440249915945756955887925664474252150528043544684972468105118361787941984206834384013192968390653579570945237898
|
7813432678751544321493361656305550786202591956424480136424189868491311596879300369564449151595742055679675008123792119500206307540028399562308821725078705
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7373010156,
1.207645209,
0.5268021637
],
[
1.7445172852,
0.1666791286,
0.1319571834
],
[
1.8072717518,
-0.8210535264,
-1.0553777232
],
[
2.2546478655,
-1.9534934753,
-0.1361354935
],
[
2.334601902,
-0.9301480513,
1.0456173923
],
[
3.6386129428,
-0.6708816013,
1.5505899157
],
[
4.3450794903,
0.2617722278,
0.765797378
],
[
4.1313932044,
0.0848681559,
-0.6157764326
],
[
2.7803816548,
0.3196793683,
-0.9404529021
],
[
1.1526036943,
1.9029321,
1.2661946977
],
[
0.4185850638,
1.7972812943,
-0.3391555704
],
[
-0.157758486,
0.7526521993,
0.9661485408
],
[
1.1350449488,
-0.9025815986,
-1.9013446419
],
[
1.4739314472,
-2.6995833361,
0.0294925938
],
[
3.1936606279,
-2.451252801,
-0.3884752384
],
[
1.7142489753,
-1.2000465385,
1.9021851681
],
[
4.0576530963,
1.288035891,
1.0508881682
],
[
5.4089690696,
0.1040016438,
0.9557677788
],
[
2.6476540504,
1.1401196903,
-1.6419371984
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
8,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1747"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9679/MD_5692826048050765441339679.json
| null |
{"dipole-moment": 1.9364, "electronic-spatial-extent": 947.1459, "enthalpy": -422.520025, "heat-capacity": 29.715, "homo-energy": -0.24658, "homo-lumo-gap": 0.3348, "internal-energy-298K": -422.520969, "lumo-energy": 0.08822, "polarizability": 73.79, "zpve": 0.158688, "hash": "5692826048050765441339679812810220382511430276094321519668799069940756212162614512199623929906829139742795101184944288878391849518515566022178622174700484", "id": "MD_5692826048050765441339679"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9327298898902122991210438
|
9327298898902122991210438440583775850315426739997385693186686653959125406554874871711690283689984300358033947002980613294595097335949110500421993566129208
| 2025-04-16T16:23:37
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.033493
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4476030318879046973988614
|
4476030318879046973988614100041427554415972861241531518999410596913137769736171393023280482948264662725433083140947374677863852615377229561850684658879868
|
8018695564554378260779970787791275119499209483878848552949468404211778381194689288923210298266263243186676282677982977139239565985834158791109799474105319
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.211189995,
-1.2247168635,
-2.0109871827
],
[
-3.1413775463,
-0.0203621029,
-1.0851710619
],
[
-4.132046779,
0.0295128951,
0.0977889889
],
[
-3.0538902784,
0.1163518165,
1.0532145795
],
[
-2.0566723746,
0.0215198155,
0.0252352322
],
[
-0.9808466904,
-1.0923271669,
0.1891099383
],
[
0.0898349095,
-0.023381842,
-0.0753043633
],
[
1.2567305172,
-0.0630270951,
-0.336343879
],
[
-0.9441428962,
1.1074285209,
0.0250810077
],
[
-3.2277275684,
-2.163106467,
-1.4467395786
],
[
-4.1201725026,
-1.1882701229,
-2.6208632161
],
[
-2.3567720891,
-1.2564404646,
-2.6954834271
],
[
-3.1456852987,
0.9036736305,
-1.6707447307
],
[
-4.794123804,
0.9014474929,
0.1466319809
],
[
-4.7285482034,
-0.881147827,
0.2396155912
],
[
-0.9507940531,
-1.4536471419,
1.2230525884
],
[
-0.9977178038,
-1.9511062276,
-0.4860912339
],
[
-0.894249133,
1.6205258855,
0.9920671581
],
[
-0.9446482507,
1.8537232644,
-0.774353702
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9917/MD_1227210700632609566679917.json
| null |
{"dipole-moment": 3.1322, "electronic-spatial-extent": 1216.1372, "enthalpy": -422.537635, "heat-capacity": 32.737, "homo-energy": -0.2358, "homo-lumo-gap": 0.21338000000000001, "internal-energy-298K": -422.538579, "lumo-energy": -0.02242, "polarizability": 75.62, "zpve": 0.15488, "hash": "1227210700632609566679917689468603093597953096008395251526660170679498843762752119592217322918812594258481667009648143413881093525196522351276417355887633", "id": "MD_1227210700632609566679917"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2802673451431294190513055
|
2802673451431294190513055193733740373317967202818826616381000074942912019885265982019031262675651589862986756231746389520638369221157840950627238996198691
| 2025-04-16T21:37:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.677922
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1137399628459437939693077
|
11373996284594379396930777963013663106269268381145416334062689914934648661578631857025145534844976130983614985340304719488303038654579716247639473865746898
|
10055597165467241832111885150300485468085467441102042804554242066511372140980852163738326912996911726651379708925613084177343306355655316236165055794974181
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2764881217,
2.4517121615,
-0.0157316593
],
[
-0.6205357791,
1.4031240526,
-0.383567307
],
[
-0.106604054,
0.1772654829,
0.0337310332
],
[
1.2520244325,
-0.2620402382,
-0.4603522109
],
[
1.8985209249,
0.5167723171,
-1.4199585296
],
[
3.1049096276,
1.0822725597,
-0.9037051706
],
[
2.8225408441,
2.0955932421,
0.2318330171
],
[
1.426672963,
1.8531935044,
0.8527196975
],
[
1.0940972408,
0.3620806053,
0.9157969468
],
[
0.6763917359,
2.9137867662,
-0.9241937914
],
[
-0.2959497582,
3.2102450669,
0.5328208963
],
[
-0.877429343,
-0.5635790114,
0.2151444586
],
[
1.4526408212,
-1.3317033214,
-0.5302430637
],
[
3.7599397396,
0.2761465422,
-0.5436997834
],
[
3.5994439361,
1.5578175532,
-1.7539214849
],
[
3.5963858413,
2.003632167,
1.00137451
],
[
2.8781609841,
3.1229745597,
-0.1442044236
],
[
1.3977651289,
2.2851694353,
1.855867992
],
[
1.2739334024,
-0.1995516651,
1.8243245528
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
8,
6,
6,
8,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0619"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/9433/MD_1009563503034178668289433.json
| null |
{"dipole-moment": 2.6098, "electronic-spatial-extent": 918.8381, "enthalpy": -422.529464, "heat-capacity": 27.643, "homo-energy": -0.22052, "homo-lumo-gap": 0.29741, "internal-energy-298K": -422.530408, "lumo-energy": 0.07689, "polarizability": 72.81, "zpve": 0.160598, "hash": "10095635030341786682894333689104068213526774565128208711403719195169024481374815783687261004274265473078795322832851450547370383968375846830628735092152824", "id": "MD_1009563503034178668289433"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2808719012993573803563407
|
2808719012993573803563407158814306854307851518173066321214524540333920636657981774494212430197598433985260320861041995540410647033796941593800573828065780
| 2025-04-16T18:26:42
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.774414
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3751348835731240786671635
|
3751348835731240786671635719588706992156190689344573668459468340006210337006657400348045494465079944595538729139493186363354001966233454126506913228163089
|
3190798806592415016026850083546992922182308470783885233138801430238212979512298536220361777778517263832201233073789042660138278300728427031732043655481435
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.7578787761,
1.0897200093,
0.0057399503
],
[
0.9232367578,
-0.4112858181,
0.0859201284
],
[
1.9772791633,
-1.0450608578,
0.9751631516
],
[
1.7186403319,
-2.2334066055,
1.6506636438
],
[
2.1124190277,
-1.1195161949,
-0.5338156737
],
[
1.8638008809,
-2.4189211284,
-1.0590952279
],
[
2.7923750575,
-2.6879755452,
-2.1176863698
],
[
3.5954779964,
-1.4241581573,
-2.2579591142
],
[
3.1938244022,
-0.5373899826,
-1.35032711
],
[
0.0722029609,
1.445934457,
0.7820470508
],
[
1.7114429552,
1.6080183139,
0.1528692505
],
[
0.3597964179,
1.4012612665,
-0.9661270187
],
[
0.0087896017,
-0.9956584849,
0.0142269439
],
[
2.6405611739,
-0.3817364645,
1.5268200022
],
[
1.7320829047,
-2.9285827274,
0.9770470243
],
[
3.4144979512,
-3.5579007153,
-1.8566813681
],
[
2.2337814717,
-2.9465554044,
-3.0294265115
],
[
4.380841066,
-1.2991275008,
-2.9914900561
],
[
3.5839277829,
0.4592165606,
-1.1962140457
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2656"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5697/MD_5563437544820068170115697.json
| null |
{"dipole-moment": 2.6118, "electronic-spatial-extent": 1162.7572, "enthalpy": -422.529076, "heat-capacity": 33.268, "homo-energy": -0.21302, "homo-lumo-gap": 0.22191, "internal-energy-298K": -422.53002, "lumo-energy": 0.00889, "polarizability": 79.41, "zpve": 0.155803, "hash": "556343754482006817011569721725045228337326043005641121101355544473199040202728862956458901172627684061231640953683937537439531823769034758395056805393892", "id": "MD_5563437544820068170115697"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2810303217093194787330392
|
2810303217093194787330392425019704612779839516571149976769783993411474938866367236997894582730921883121468202402723040879448870707503621741904426884713670
| 2025-04-16T20:19:02
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.699773
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1042481817277768040037833
|
10424818172777680400378334228989331047887313013923612795682614168590786405298391569977832266109054041684660085219599871449874383627823420246491758761863865
|
9578837900890039731597821342286513579250412750134072846314047903512436806597193922630365618549062403151750156436974898457841984686367907818811107127739134
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.1711306338,
3.8977041666,
0.6799810388
],
[
0.4407298649,
3.4314735886,
-0.6319341924
],
[
0.8526567723,
1.9602598134,
-0.5375832232
],
[
0.5144086897,
0.76707021,
-1.3913342458
],
[
0.4146806892,
-0.3325106629,
-0.480687656
],
[
0.8862029188,
0.0495926896,
0.8241267227
],
[
0.6233483685,
1.5512327129,
0.936502757
],
[
1.8051057878,
2.5353086422,
1.0651102025
],
[
2.2923908866,
2.0735886394,
-0.2291672879
],
[
1.9402813691,
4.6486857355,
0.4899944847
],
[
0.4846245104,
4.2839908593,
1.4385822745
],
[
-0.6425564842,
3.5736521416,
-0.5999208009
],
[
0.8353903469,
3.9159775471,
-1.5272508634
],
[
-0.4467306772,
0.8855572472,
-1.9070336713
],
[
1.2964230854,
0.584682117,
-2.1400334461
],
[
0.3230886337,
-0.5415863774,
1.5509809863
],
[
1.9535861102,
-0.1807752413,
0.9260582346
],
[
-0.3273674696,
1.8069318843,
1.4111462633
],
[
2.5474046035,
2.5076857567,
1.8635334429
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0265"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3862/MD_5997775201136041762943862.json
| null |
{"dipole-moment": 2.3119, "electronic-spatial-extent": 965.417, "enthalpy": -422.530578, "heat-capacity": 27.838, "homo-energy": -0.24538, "homo-lumo-gap": 0.3281, "internal-energy-298K": -422.531522, "lumo-energy": 0.08272, "polarizability": 73.66, "zpve": 0.160098, "hash": "5997775201136041762943862266544894978853257822220419809250978899222482341310284612560554606235147469343023673113312052249909033223236212269545931524293284", "id": "MD_5997775201136041762943862"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2819301379260692312412498
|
2819301379260692312412498912101967793861493777294239087118795458324729345378222885009372136488292490259244191797250395304841764523797290259798895153125126
| 2025-04-16T17:10:51
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.691764
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7185193600090968543595700
|
7185193600090968543595700702306315266778037817765917995704201047336727534466791331006750327089657829241650764813167704846587380336412787290910017639656220
|
12977722814254494593665505243002924370083299208335222633765330484021254359502151649273860467447953415210822496340522345385953747323647022004507244853579510
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.6004565939,
1.1089354817,
0.2578934062
],
[
1.1647536086,
-0.3372896839,
0.0115856499
],
[
1.7738589474,
-0.9302579266,
-1.2644210193
],
[
3.2120442591,
-0.9281366546,
-1.1843037908
],
[
3.7315560237,
-2.2409969195,
-1.3302775856
],
[
4.6388391278,
-2.3053275124,
-2.5615659333
],
[
5.5144836155,
-3.1146422453,
-2.7098192881
],
[
2.5211322597,
-3.1229523219,
-1.5191437356
],
[
1.4249600263,
-2.3739221904,
-1.5070610502
],
[
1.1664144681,
1.4982662189,
1.1834153379
],
[
2.6888756689,
1.1731574757,
0.3351203337
],
[
1.2825590827,
1.7627155348,
-0.5620668901
],
[
1.4517043056,
-0.9723156653,
0.8581658266
],
[
0.0717578559,
-0.394713054,
-0.073650154
],
[
1.4793830484,
-0.2982309243,
-2.1185441777
],
[
4.3316535516,
-2.5282070097,
-0.4543602352
],
[
4.3899108578,
-1.5346080848,
-3.3256332296
],
[
2.5964377792,
-4.1932319717,
-1.6563494406
],
[
0.40508157,
-2.7187594664,
-1.6220756843
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5674"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7825/MD_1330439821077341868957825.json
| null |
{"dipole-moment": 3.1539, "electronic-spatial-extent": 1441.0008, "enthalpy": -422.560571, "heat-capacity": 33.015, "homo-energy": -0.23519, "homo-lumo-gap": 0.20162000000000002, "internal-energy-298K": -422.561516, "lumo-energy": -0.03357, "polarizability": 78.92, "zpve": 0.155011, "hash": "1330439821077341868957825859199946376190859557798265460051053244545479973914938214395740885180440515419300878906475739899401045067566327486735421999912643", "id": "MD_1330439821077341868957825"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2821131070446876219470617
|
2821131070446876219470617934192778609071674762433999541210088685028078981140221877738867412258323238872853608838525536562636766145545564501974320463588882
| 2025-04-16T16:56:41
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.26138
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1079352447055306944847246
|
10793524470553069448472466514990926829026282396318052598011517218992879801984650070415075365716374228201342713126845645264588189225811117761467748288073751
|
568300356641230849298986449560023662258358158416777949612517990444015492083703469111726921862667105628362301296988345985209695756796665400163978055794724
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-3.0799235675,
1.4749710549,
-1.3217980657
],
[
-1.815342609,
0.8510727232,
-1.2476125744
],
[
-1.8586960674,
-0.7204491121,
-1.2508931921
],
[
-1.009750935,
-1.1312568721,
-0.0246139594
],
[
-1.7965777081,
-0.7732663998,
1.2572017354
],
[
-1.7799227888,
0.799492798,
1.2801790589
],
[
-0.9757358124,
1.1841584112,
0.01871112
],
[
0.0165925722,
0.0140534978,
-0.0334123133
],
[
1.2141126922,
-0.0024068186,
-0.081374121
],
[
-3.6612476428,
1.0742678949,
-0.6676515579
],
[
-1.2806476165,
1.2154457037,
-2.1291518336
],
[
-2.8919902203,
-1.0757867428,
-1.1692911474
],
[
-1.4503748657,
-1.1231398665,
-2.1815378673
],
[
-0.5942642301,
-2.1370050599,
-0.0545064313
],
[
-2.812035018,
-1.1799097331,
1.2298972201
],
[
-1.3059831828,
-1.1817728408,
2.1446334157
],
[
-2.7821633829,
1.2371206597,
1.2686034566
],
[
-1.2857588051,
1.1754669195,
2.1792324047
],
[
-0.5392094819,
2.1808425528,
0.023744842
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4271"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/8623/MD_8790605483084985612368623.json
| null |
{"dipole-moment": 2.8893, "electronic-spatial-extent": 1007.361, "enthalpy": -422.585889, "heat-capacity": 30.444, "homo-energy": -0.23433, "homo-lumo-gap": 0.22058, "internal-energy-298K": -422.586833, "lumo-energy": -0.01375, "polarizability": 73.49, "zpve": 0.159443, "hash": "879060548308498561236862328888021042463658677708497259842575850272949404723042616574620433721508327216599357816224795158595171287087311935487975397966021", "id": "MD_8790605483084985612368623"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2804115241455434236905214
|
280411524145543423690521480872875588981533654596616306000142451390162064325007967302393314754142287146586620220408079569007120255186685694529160287355257
| 2025-04-17T18:48:22
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,497.41096
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9927686799972081121540348
|
9927686799972081121540348685065456025061983644771342872810440595682803583247221970634637650914262994456094456212043053452092322600707316886162981717051580
|
6950420274370740179668376282822817397103595045481486662679137158385595551184480032565968906920099038869494987252380109958283009500556496909792905821855428
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.2500779596,
0.1950713825,
0.7539265631
],
[
1.522108695,
0.0758167305,
-0.0177850695
],
[
2.3923775965,
-1.026910288,
0.2894227644
],
[
3.5569489442,
-0.1679136158,
0.1399265102
],
[
2.6879056489,
1.000395571,
-0.2972975447
],
[
1.7888121355,
0.5318954862,
-1.4305358652
],
[
0.8760667321,
1.5327363699,
-2.0654864368
],
[
1.3491421029,
2.8276578998,
-2.5772782724
],
[
0.623284483,
2.7460697682,
-1.3478532789
],
[
0.4501437124,
0.1875922149,
1.8297732018
],
[
-0.2637072579,
1.1248113303,
0.4987244748
],
[
-0.4174908538,
-0.6446467558,
0.5285144044
],
[
4.0479340879,
-0.0157867868,
1.1080764307
],
[
4.2802555232,
-0.5680945711,
-0.58118738
],
[
2.8161897796,
2.044624841,
-0.0490700091
],
[
2.1707415614,
-0.2172293511,
-2.1239906796
],
[
-0.0151414828,
1.1106583909,
-2.5338832942
],
[
2.4019401733,
3.0859673123,
-2.4781236423
],
[
0.8206801591,
3.3118154011,
-3.3968652066
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
8,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2377"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6346/MD_1764701739889111807876346.json
| null |
{"dipole-moment": 1.7316, "electronic-spatial-extent": 1177.5904, "enthalpy": -422.479499, "heat-capacity": 31.781, "homo-energy": -0.22695, "homo-lumo-gap": 0.30704, "internal-energy-298K": -422.480443, "lumo-energy": 0.08009, "polarizability": 75.73, "zpve": 0.15587, "hash": "1764701739889111807876346774615677387335822552973765202264931905815460862534150149177341280740959893504588113910110843053094596464187322128304642133812491", "id": "MD_1764701739889111807876346"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_2803743135129455842073875
|
2803743135129455842073875335785194669430356081959596412044514544936575599073495002848597370636916545130359967906477682737370265566409051859581264122266472
| 2025-04-16T21:27:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.013692
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9283935320841139848726060
|
9283935320841139848726060281582683049074319014607139080019032205716287419358553678961177939986197153782590281891093857589677429762019094440560817236248929
|
7513965478516097926213613567734935385762388890336263083291661370241405492607134620804586600425146348687878700552529285913195333792081562326630183913787668
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.0723196826,
-0.2987200206,
-0.3047157365
],
[
-0.4599505304,
0.5211962995,
0.689967423
],
[
-1.6824731803,
0.0555464536,
1.4288385353
],
[
-1.6413672078,
-1.4648478186,
1.6987061056
],
[
-0.3029022996,
-1.2873710807,
2.4913574787
],
[
-0.3426717488,
0.2122944357,
2.1550338975
],
[
-0.3980641804,
1.2743147499,
3.0525515705
],
[
-1.7924226851,
1.5275194501,
3.3289205631
],
[
-2.5958446333,
1.0904502351,
2.0621015193
],
[
1.029440148,
-0.189446612,
-0.2962932403
],
[
-0.4463454065,
1.5906625752,
0.4767446503
],
[
-2.4675648332,
-1.8005576226,
2.3293431299
],
[
-1.5951515536,
-2.0919894137,
0.8066420346
],
[
-0.4256486929,
-1.459983687,
3.5623654961
],
[
0.5700741898,
-1.8444779747,
2.1401013613
],
[
-2.108566664,
0.9432185091,
4.205495137
],
[
-1.8926864854,
2.5894252271,
3.5709621304
],
[
-3.5705605713,
0.6765327872,
2.3355705659
],
[
-2.7723304477,
1.9441680874,
1.400259018
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_2749"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4660/MD_1272359953038513704814660.json
| null |
{"dipole-moment": 0.6131, "electronic-spatial-extent": 989.3602, "enthalpy": -422.503615, "heat-capacity": 30.948, "homo-energy": -0.21646, "homo-lumo-gap": 0.28288, "internal-energy-298K": -422.504559, "lumo-energy": 0.06642, "polarizability": 73.9, "zpve": 0.157943, "hash": "12723599530385137048146608093826041268394355038652137239477995841034281561801099902329218179659123136018355479391311722287268872593991326299400797553374461", "id": "MD_1272359953038513704814660"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9338996901621273556107666
|
9338996901621273556107666356164788932010819127256432534296453789742613478682702727600406051465985972561660827469435013265170874891819049604506959267348930
| 2025-04-16T16:50:04
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,499.422507
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5016363420694007226054206
|
5016363420694007226054206841065708156881911616105234053093990477174551916908324339939842733249794076173669998038393205548334900730370289105908077452479215
|
4159786525007279824438256772625493846712247731335454021381958220535430903478487256746407199948650393414098648581620496461796764519999500157112860285742751
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.5810704911,
0.2360040328,
-0.8242760492
],
[
0.0291070952,
-0.2329242952,
0.1358477728
],
[
-0.5343906477,
0.5867357005,
1.2953972041
],
[
-1.0394966325,
1.9674002573,
0.8482002738
],
[
-2.5132587271,
1.9656317462,
0.4084050082
],
[
-3.4882806489,
1.8762905953,
1.5600935959
],
[
-3.3229650391,
1.1888218748,
2.6891597248
],
[
-2.1739947039,
0.2691095244,
3.0173910936
],
[
-1.5090044158,
-0.2519951931,
1.8799409028
],
[
-0.1029829864,
-1.327870518,
0.2713620163
],
[
0.3115779136,
0.725463167,
1.9972766162
],
[
-0.9137053495,
2.6917989346,
1.6589842823
],
[
-0.3927662593,
2.2863017894,
0.0239988042
],
[
-2.7110966461,
2.8932237383,
-0.1395098073
],
[
-2.6924660442,
1.1545976387,
-0.3105281207
],
[
-4.4020784214,
2.4561266864,
1.4502829714
],
[
-4.0881570433,
1.2471086339,
3.4608714159
],
[
-1.4521950861,
0.758330401,
3.6950566006
],
[
-2.5610028685,
-0.6033211345,
3.5573556942
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
8,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_0871"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6527/MD_1220110242447347967306527.json
| null |
{"dipole-moment": 2.5405, "electronic-spatial-extent": 1204.0872, "enthalpy": -422.552962, "heat-capacity": 31.523, "homo-energy": -0.24724, "homo-lumo-gap": 0.21802, "internal-energy-298K": -422.553906, "lumo-energy": -0.02922, "polarizability": 76.96, "zpve": 0.15695, "hash": "12201102424473479673065276853949120369163036854257481920812091407636256143569466644324722729780423602753869486373553589049829821382244341340166154761734553", "id": "MD_1220110242447347967306527"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9348352334202966500369007
|
934835233420296650036900721465587323863886521628535472599227724571926024715842582467704778157448114848729526038616729621998783727101720233771023021879562
| 2025-04-16T17:55:48
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,500.254577
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1954998121895597459555139
|
1954998121895597459555139021420428238580918146888243308491657898657531164192727630849786767154713366883185548314100014340247569687807139653395333640705470
|
1012885921386553343703855639283692103455041957871640979484382084217808939861772240697679727550183646836057941131427724425938512791698573664187501671326438
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.6413574116,
2.0621997148,
1.1516027762
],
[
-1.0112143466,
1.2010901431,
-0.07469278
],
[
-0.8300551315,
2.0433950874,
-1.356436707
],
[
-0.972217068,
1.290804071,
-2.5469625247
],
[
-2.3737774832,
0.5625210053,
0.0563643215
],
[
-2.3262692753,
-0.7619958732,
0.2009200265
],
[
-0.9189539076,
-1.2951517035,
0.1661230983
],
[
-0.0938978096,
-0.0414094872,
-0.146318189
],
[
1.0714571105,
-0.0155607575,
-0.4557230199
],
[
-0.7892373401,
1.5103913715,
2.0842109943
],
[
0.4061623919,
2.3741642024,
1.0953937241
],
[
-1.2680751191,
2.959857322,
1.1919137397
],
[
-1.6015927689,
2.8211634325,
-1.3846768561
],
[
0.1477297882,
2.5423066778,
-1.3143489244
],
[
-0.1560479173,
0.79449086,
-2.6686359818
],
[
-3.2829503096,
1.1544467714,
0.0471487857
],
[
-3.189141218,
-1.4054673731,
0.3270062395
],
[
-0.5912352774,
-1.7328247557,
1.1193793314
],
[
-0.744042037,
-2.0630485892,
-0.5970947542
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_4858"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0159/MD_4013754956592758808090159.json
| null |
{"dipole-moment": 1.9997, "electronic-spatial-extent": 1064.0101, "enthalpy": -422.581841, "heat-capacity": 34.262, "homo-energy": -0.24346, "homo-lumo-gap": 0.22031, "internal-energy-298K": -422.582785, "lumo-energy": -0.02315, "polarizability": 76.05, "zpve": 0.155529, "hash": "4013754956592758808090159470486928954422812909785594877226245435648231939568262328619579724997287502080102965051768389015833535234850454002182751962438134", "id": "MD_4013754956592758808090159"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9353630689132399760227406
|
9353630689132399760227406134532442032562096945824403175256955607400739413076073599000700407568913435782241488829050203113432573232913502967801480371232212
| 2025-04-16T18:44:52
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.801843
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5235078572346715402084600
|
5235078572346715402084600076437971899848105485827956355996788871311469866303140265423632186874647080739439613301951732093443538522826590116787424244202256
|
12281465399936750413530258208140043623863586374951843414565980707675215981677798771837678533053898720889478536066855985819652356160638542037750084463482397
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
3.8522960801,
2.4302828159,
-4.3321887996
],
[
3.6968475564,
1.1388801964,
-3.52524279
],
[
3.0058584505,
1.3681271315,
-2.1777970002
],
[
2.8150931147,
0.0792000722,
-1.3773231934
],
[
1.928356154,
-0.7606277277,
-2.0878269757
],
[
2.3335958414,
0.3871383635,
0.0509265866
],
[
2.8131702149,
1.2707015545,
0.7247488696
],
[
1.2888714087,
-0.4858783045,
0.5712965595
],
[
0.4515752397,
-1.2249757658,
1.0229863213
],
[
4.4443024375,
3.1728491812,
-3.7855762455
],
[
4.3519074538,
2.243306557,
-5.2877531992
],
[
2.8774910639,
2.8808450028,
-4.5494320391
],
[
3.1229181574,
0.4046796666,
-4.1002087489
],
[
4.6849693179,
0.691817868,
-3.351472205
],
[
3.5814846577,
2.0632966652,
-1.5588522767
],
[
2.0173926621,
1.8179521438,
-2.3355776464
],
[
3.8012570393,
-0.4053817478,
-1.24831346
],
[
1.7443934523,
-1.5425607207,
-1.5557442144
],
[
-0.2945276322,
-1.8607083421,
1.4354726972
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
8,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_5915"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/5896/MD_4692202029090171114165896.json
| null |
{"dipole-moment": 2.4169, "electronic-spatial-extent": 1649.0477, "enthalpy": -422.52391, "heat-capacity": 37.637, "homo-energy": -0.25758, "homo-lumo-gap": 0.18968999999999997, "internal-energy-298K": -422.524854, "lumo-energy": -0.06789, "polarizability": 79.99, "zpve": 0.152679, "hash": "469220202909017111416589670853521331144512196349161828267470375859419103392926229788568960554692858462999587977404311836388312045035760437416997773162725", "id": "MD_4692202029090171114165896"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9332087457714364350310765
|
933208745771436435031076535985655407315760363591006093063660497776496957771594299297432937231443024252859150241616720635469013899521656678933075784403124
| 2025-04-16T18:30:46
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,501.004387
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3042953437239157150583295
|
3042953437239157150583295751677548622545763873738814288139955356736595576366887210728890560836772316081425740637904585546253452069747417915985578725411901
|
454353293714443777651008166264420313584857401197807340818006760861663568163519235218144497162490094045888941995017391748390616690568432697548756407332952
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.4245969153,
-0.4620145036,
-2.4584527121
],
[
-1.9283572653,
-0.7133720036,
-1.0406555412
],
[
-2.1996205289,
0.5378371242,
-0.1800742208
],
[
-2.6619200598,
-0.0492107916,
1.1639934976
],
[
-1.7509170407,
-1.3129760588,
1.285051614
],
[
-0.8960200446,
-1.2419157449,
-0.0167093067
],
[
-0.0218936863,
-0.0028262477,
0.1503391185
],
[
1.1475897374,
0.1055020215,
0.3738331553
],
[
-0.8644726126,
1.0739643461,
0.0358165005
],
[
-1.1257457785,
-1.4005643437,
-2.9356154336
],
[
-2.2094295624,
-0.0113698935,
-3.0745051648
],
[
-0.5623181671,
0.210710595,
-2.4707366117
],
[
-2.8151434659,
-1.356325816,
-1.066048313
],
[
-2.8117591122,
1.3311984318,
-0.6071990224
],
[
-2.5058134081,
0.6678635089,
1.9722718169
],
[
-3.7243052571,
-0.3063683047,
1.1378297232
],
[
-1.131544456,
-1.3082011072,
2.1843603003
],
[
-2.3381955033,
-2.2348428446,
1.2912952881
],
[
-0.328695113,
-2.1383091577,
-0.258089368
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_3350"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1896/MD_1260464806251301895871896.json
| null |
{"dipole-moment": 4.3995, "electronic-spatial-extent": 986.1883, "enthalpy": -422.613955, "heat-capacity": 29.65, "homo-energy": -0.25733, "homo-lumo-gap": 0.27489, "internal-energy-298K": -422.614899, "lumo-energy": 0.01756, "polarizability": 73.76, "zpve": 0.15965, "hash": "12604648062513018958718960526798789996532803695952298326996167164049155498678565529504325872188317211108044914477554327917939416209304646160979955920156551", "id": "MD_1260464806251301895871896"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_9334669043562916419754848
|
9334669043562916419754848055655400072118209333573818847908044188152869997434004751004987816373780991718341983958030888423595898495644379077889914575507025
| 2025-04-16T21:56:50
|
DS_olmzgsz9hmxy_0
| 1
|
Gaussian 09
|
G4MP2
| -11,498.34676
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4969237773273624936661067
|
4969237773273624936661067034044530503865606511707439739005837188807340969120445123772524494469581052748238605516753846462437937967416199762161338647394025
|
10378505952956082460315665424599894298218033604979781560701702377241634388491197760240192565362464775996479540304660231243721639443611862126415312207136595
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.5516583766,
0.7536605843,
-5.6312477111
],
[
1.4008467688,
0.0468109828,
-4.2837816585
],
[
1.8925767862,
0.9055439664,
-3.1283629368
],
[
2.2724719438,
2.0440047895,
-3.243286657
],
[
2.111618663,
-1.311462091,
-4.2537230245
],
[
1.8923139601,
-1.9957304457,
-2.9816815663
],
[
1.1589786529,
-3.0266661906,
-3.6494127174
],
[
2.0334061962,
-3.763755122,
-4.6114161189
],
[
1.4173628471,
-2.4394901979,
-5.0165962906
],
[
1.1186369337,
0.1605369412,
-6.4415002098
],
[
1.0567766371,
1.726660209,
-5.6084341786
],
[
2.6062877054,
0.9330440462,
-5.8613821157
],
[
0.3390731995,
-0.1560642584,
-4.0726801307
],
[
1.8720584638,
0.3992214027,
-2.141534939
],
[
3.1844455652,
-1.1840271584,
-4.4522351313
],
[
0.2732683949,
-3.4172406543,
-3.1625529505
],
[
3.0986704459,
-3.8427329514,
-4.4125253438
],
[
1.5849373515,
-4.6320922004,
-5.0842916977
],
[
0.7685840283,
-2.3186613218,
-5.8731911719
]
] |
[
false,
false,
false
] |
C7H10O2
|
C7H10O2
|
A10B7C2
|
[
"C",
"H",
"O"
] |
[
0.3684210526315789,
0.5263157894736842,
0.10526315789473684
] |
[
6,
6,
6,
8,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 19
| 3
| 0
|
[
0,
0,
0
] |
[
"dsC7O2H10nsd_1345"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0023/MD_3506665254889627949880023.json
| null |
{"dipole-moment": 3.5873, "electronic-spatial-extent": 1330.5004, "enthalpy": -422.512236, "heat-capacity": 32.642, "homo-energy": -0.24156, "homo-lumo-gap": 0.22042, "internal-energy-298K": -422.51318, "lumo-energy": -0.02114, "polarizability": 75.86, "zpve": 0.154891, "hash": "350666525488962794988002392822791239474421192237160174840668682440034913297865035593061351204316805261099657731421851054212725771861950749152093547453752", "id": "MD_3506665254889627949880023"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.