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PO_1000860140569288536480134
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| 2025-04-16T16:31:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.415587
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CO_4714398134539165447140687
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C10H8
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C5H4
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3173/MD_1060066655959202702513173.json
| null |
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000801263553484064770443
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| 2025-04-16T15:43:48
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
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DFT-PBE
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[] | null | null | null | null | null | null | 4.831769
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CO_5585594323995694487897729
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C2H6O
|
C2H6O
|
A6B2C
|
[
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[
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| 0
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[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7035/MD_7032505242664710073397035.json
| null |
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000874393318991553458343
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| 2025-04-16T15:23:10
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.847715
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CO_4252535097559953478154122
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C9H8O4
|
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A9B8C4
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| 3
| 0
|
[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5269/MD_7958094306590002152185269.json
| null |
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000890749848496030088100
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| 2025-04-16T15:44:21
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,552.900793
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[
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[
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[
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[
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[
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[
4.60346079,
0.63162342,
1.96312327
],
[
2.06760517,
0.5916992,
2.26139169
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/4306/MD_1140247931187765732644306.json
| null |
{"MD17-index": 74976, "hash": "11402479311877657326443066177495643427660045538573344925751471179832771975403622899601988564911043387592106176395093759340595052691783082052625797394206956", "id": "MD_1140247931187765732644306"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000824951998428330309418
|
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| 2025-04-16T20:48:21
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.545331
|
[
[
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1.109943363668833
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[
2.0127931968085098,
0.9113204359819276,
-0.10840152261666301
]
] |
[] | null | null | null | null | null | null | 3.352161
| 1.799233
| null |
CO_1204799701876870506922586
|
12047997018768705069225868413684643503049418645445548427880118598015562418744012916735885299123576970660311955950422773759542279662680307525001176984551213
|
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|
[
[
0,
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0
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0,
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0,
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0
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[
[
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[
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1.30564721,
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],
[
2.64407612,
0.51233134,
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]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5957/MD_8391001904656717755795957.json
| null |
{"MD17-index": 62753, "hash": "8391001904656717755795957724160589932494090393120677351378590890730428318130677522968790165065969092632043186041029565989107487592770433605600087509084515", "id": "MD_8391001904656717755795957"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000856811467960104863189
|
10008568114679601048631895069557932582514478172911041013037658150419732354366649555895681378427602565508063964724190180428597812836637060425512551934866794
| 2025-04-16T18:28:20
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.0481
|
[
[
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4.978845639059952
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[
3.9117039985596262,
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],
[
-1.4203032035087668,
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-0.2426912277894156
]
] |
[] | null | null | null | null | null | null | 6.571879
| 2.719232
| null |
CO_8896884553560796647246747
|
8896884553560796647246747788042078685687468906311478505711321354846612168724657079415896303967808428110836832864700916355181503945494019664764238207254723
|
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|
[
[
0,
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0
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[
0,
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0
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[
0,
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0
]
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[
[
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[
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[
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[
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[
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[
2.79857665,
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1.09695379
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[
2.80894249,
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0.33158291
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[
2.99588404,
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[
0.63026611,
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[
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[
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[
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1.18531669,
1.73245147
],
[
0.98316578,
1.22164405,
1.7007614
]
] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
0.5333333333333333
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5251/MD_1292984823441271781325251.json
| null |
{"MD17-index": 262384, "hash": "12929848234412717813252517498878820809370401784347138075369629137098076017514970408856983015208167558665747783331573658885663101632005069499305038583445726", "id": "MD_1292984823441271781325251"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000859481940106411211638
|
10008594819401064112116388208830468761236663061327008468859765572183681386711838509159277326875503406952266619623804776966644223381356229601848350176227355
| 2025-04-16T20:04:53
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.249385
|
[
[
0.7191096343703915,
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3.17718363348694
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[
1.5370411687946952,
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[
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],
[
0.47539001666164166,
0.31479165069036763,
-0.011386645421660136
]
] |
[] | null | null | null | null | null | null | 3.3562
| 1.461178
| null |
CO_7865218509996644318901267
|
7865218509996644318901267383120140357250747800674525592776923982298552962617976507796884006601687990937309285078717938311681925501873251288815278584969235
|
9068847281435192195256339968416695284481275673350937744018903389620251742893836007284709969538871861499039357337308952874379107837551912075725014590011065
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.14778038,
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[
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[
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[
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[
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1.64001869
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[
1.18159331,
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[
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[
-0.98338661,
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],
[
-1.28554991,
1.23050238,
-0.94094771
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3289/MD_5885284729969647212023289.json
| null |
{"MD17-index": 720334, "hash": "5885284729969647212023289976399800377940673950906648397031959818630930578602110692145012370782296538708327549294785302452532655078535701049531801111661688", "id": "MD_5885284729969647212023289"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000813887501744236957795
|
10008138875017442369577955301748584948183523048637748655981946612882300882433302424240548082262669634781208869846793660184835686968302914220078249326714199
| 2025-04-16T17:48:04
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.437915
|
[
[
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1.9646959263289927,
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[
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[
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[
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],
[
0.13090099095283517,
-0.2780118115302344,
0.565598977591653
]
] |
[] | null | null | null | null | null | null | 3.581303
| 1.658307
| null |
CO_3108669738744904882543278
|
3108669738744904882543278230587838869804001504287979440249437267713064435222821732457759022394295324968466263190016219863901491215464484449570451497975390
|
2522532852490348503416520121030210973868091459218255795811989986325595934190370131671027744122770336208007874408756525197327952795621570246377162140570580
|
[
[
0,
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0
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[
0,
0,
0
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[
0,
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0
]
] |
[
[
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[
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[
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],
[
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121.533,
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[
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122.3,
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[
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[
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[
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],
[
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[
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],
[
-108.885,
123.124,
-102.621
],
[
-106.658,
122.327,
-102.119
]
] |
[
false,
false,
false
] |
C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0650/MD_8991726779382395303500650.json
| null |
{"MD17-index": 337367, "hash": "8991726779382395303500650361279304777525330071258155262527412439343544798793095248245586202558181969999702257731752925375041538393423676652615287233480241", "id": "MD_8991726779382395303500650"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000892396412774580334926
|
10008923964127745803349266212493387022398648298520291338996154601933857176487664031806917552591950160011225142408978187830960263562109078022559885308000355
| 2025-04-16T18:34:37
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.82019
|
[
[
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0.43862843233531834,
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[
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]
] |
[] | null | null | null | null | null | null | 3.357651
| 1.661767
| null |
CO_3567731817055766527705666
|
3567731817055766527705666155220349364506122628711061881493079068854819178564647372216520655135049164676671277073609475776509228576334109264040991179671476
|
13132665578842796176330628617190425284292136411727785739945268611720172595920409127238019726556350287430239074885447467532964278703675533179607467627150394
|
[
[
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0
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[
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0,
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0
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[
[
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1.33086511,
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[
2.71326617,
0.62922169,
-0.00372221
]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5725/MD_1254710343851056412805725.json
| null |
{"MD17-index": 50966, "hash": "12547103438510564128057257211246093738307494394032335280356480297093408658997887778678861631769974040583821561505062452401816219004048570441563312356035649", "id": "MD_1254710343851056412805725"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000833045336893741241608
|
10008330453368937412416088618602793317950861523955636810700738829013617548861209284069193513882580402787717292974479386029370951732884846947216921276883946
| 2025-04-17T18:26:41
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.373016
|
[
[
2.963648254927649,
0.6677382180363892,
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4.439274917735088,
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[
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0.20293806186715696
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[
0.27582575661495173,
0.01198036460805112,
0.5527567277174404
]
] |
[] | null | null | null | null | null | null | 4.717541
| 2.072323
| null |
CO_9108365961896301015563683
|
910836596189630101556368315324124351824756583653435032842735923988612402947229554806484267743874402348481904568229451862873497577846180756019182278997367
|
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|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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[
-74.5978,
82.5829,
-69.6369
],
[
-72.1668,
82.8886,
-69.9315
]
] |
[
false,
false,
false
] |
C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6015/MD_8201701879297153342016015.json
| null |
{"MD17-index": 209037, "hash": "8201701879297153342016015104094090763648343771181469390115427949855550252548176350093692867788139309519779681092980354183621567107523748418013538710027410", "id": "MD_8201701879297153342016015"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000817326191000497546802
|
1000817326191000497546802145045858869501290390909664906249788162840411074715426297674850959170627477003988202251561982049766213184848718991334964187785051
| 2025-04-16T17:54:52
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,998.998162
|
[
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0.697902351157623,
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[
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1.7750542740324111
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[
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[
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[
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[
3.1863675632435866,
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[
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[
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[
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1.3478166523061856,
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[
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[
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[
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[
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]
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[] | null | null | null | null | null | null | 4.191423
| 1.759773
| null |
CO_1222354244380464913854035
|
12223542443804649138540353263645138554199430348004776863650199040390793696851144562797939264674883780185542705254368858157901247785531717883210465585997783
|
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|
[
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0
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0
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0,
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0
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[
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[
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[
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[
6.88698251,
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2.01433789
],
[
4.67892055,
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1.70445448
]
] |
[
false,
false,
false
] |
C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.45,
0.05,
0.1
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[
6,
6,
8,
7,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"rmd17_paracetamol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9334/MD_1032447189636382785199334.json
| null |
{"MD17-index": 30968, "hash": "1032447189636382785199334622276446120329939611088421571229057429012901857780885062295663191578425649549796413670716557129194958168599310251650486095226218", "id": "MD_1032447189636382785199334"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000828947039229331804379
|
10008289470392293318043793309255860480599975369541472351208571769374727704504604918263206467660043622117526850874753090756843070188783238757927567605373507
| 2025-04-16T21:56:50
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.344805
|
[
[
0.9985846093970375,
-0.2767762421026749,
0.1764987890182775
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[
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0.02996677522781892
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[
2.5073350538179957,
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0.10932043495520509
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0.3155340824947253,
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[
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[
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0.5003878261264131
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1.8437307071754359,
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[
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[
0.28577500099580233,
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[
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],
[
-1.2273598945518174,
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0.6165357746147792
]
] |
[] | null | null | null | null | null | null | 3.845535
| 2.049873
| null |
CO_7952371313559452001072737
|
7952371313559452001072737673941500100034231181974781972656262340576345696786947696533997812631808274324042040412952777386624795823255038057882101816057482
|
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|
[
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0
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[
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[
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[
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[
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[
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[
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0.34784344
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[
2.20333098,
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0.22409196
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[
2.27739618,
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0.95955334,
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[
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[
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[
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0.27558859
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[
0.1623032,
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0.68005556
],
[
3.17230304,
-0.89250778,
-0.20515277
]
] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.375,
0.1875
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2493/MD_4475614049544821010992493.json
| null |
{"MD17-index": 114094, "hash": "4475614049544821010992493627579711065150630677232870110710889908733619645455390184484063344548055649057315280538986774480441662833256359346723449687397654", "id": "MD_4475614049544821010992493"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000857196776260344679175
|
10008571967762603446791756824863737251948796981588915378721940777676314440408631343173143812943239654653533961651275148107752907721078277615098283403878177
| 2025-04-16T21:57:13
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.625475
|
[
[
-0.8730126929429416,
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0.2266693458199926
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[
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[
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0.37752024760159897
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[] | null | null | null | null | null | null | 2.076151
| 0.935895
| null |
CO_7638692526098023319708328
|
7638692526098023319708328236550345770932956372530657063781676111398986909331155606354927578043255582472554812531695052038995530251172225358464955022724159
|
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[
[
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[
0,
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0
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[
0,
0,
0
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[
[
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[
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[
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[
-131.189,
145.215,
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] |
[
false,
false,
false
] |
C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
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[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2974/MD_5031506673403506475092974.json
| null |
{"MD17-index": 411956, "hash": "5031506673403506475092974691419332037332917862461480228776614172179569381760082665514179235934044426183398439810306140193124433124892637876460363526506152", "id": "MD_5031506673403506475092974"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000833968044921376146512
|
10008339680449213761465127787937572787103209109561235426653413595005019137458472457449345826478187331977866120039781980122938953373418038454194469616802844
| 2025-04-16T17:44:53
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.56014
|
[
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0.6417623608559452
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[
-0.4128887052868601,
0.21618490056507675,
0.305764198283815
]
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[] | null | null | null | null | null | null | 3.340783
| 1.802585
| null |
CO_4383401484255201573888879
|
4383401484255201573888879089233523749766807383002522294605585626489277373226728982788238614322573272685374172603836893815439026420352134792534348508216687
|
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[
[
0,
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0
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[
0,
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0
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0,
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0
]
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[
[
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[
2.68970003,
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[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9802/MD_8684171639507081461619802.json
| null |
{"MD17-index": 73796, "hash": "8684171639507081461619802188727547900971550034382253621851729197742163648330097354226487825611053750916590842272489608207304426342963347112571785680499756", "id": "MD_8684171639507081461619802"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000899454697026985783875
|
10008994546970269857838751583467074389053702054359220894189177658301022309749533200793575585901481685441748234691102090469460420542649654297321120050444197
| 2025-04-16T16:04:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,999.13765
|
[
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0.3247890261259958
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[
0.7858521864150452,
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0.03156625862403333
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[] | null | null | null | null | null | null | 6.501974
| 2.050167
| null |
CO_1075914341651582861734119
|
10759143416515828617341190729506105674393530936620847496108825294832104032030223774659001830967371650953349272899145767260057569603507276785115124962708469
|
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|
[
[
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0
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[
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0
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[
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[
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[
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[
4.85147489,
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0.95491143
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] |
[
false,
false,
false
] |
C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.45,
0.05,
0.1
] |
[
6,
6,
8,
7,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"rmd17_paracetamol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5197/MD_5418651349458174895365197.json
| null |
{"MD17-index": 66560, "hash": "5418651349458174895365197500048121570933597773620103082813082486880787308881578922212388757430691756016895690578018532264078684881086540651181035208320300", "id": "MD_5418651349458174895365197"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000841812247441415255026
|
10008418122474414152550268560113221235201507300078779926764656863032653998213246024755232150352281578356178633275953637548057556554313117361350803162854274
| 2025-04-16T18:08:39
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.614477
|
[
[
2.6385476110752077,
0.6699043211896486,
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[
-1.0553717464127923,
0.5781264215712625,
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]
] |
[] | null | null | null | null | null | null | 3.910136
| 1.476477
| null |
CO_2927150840826908059970102
|
2927150840826908059970102296281743047424252027393693961811672847080297165894009010665232269988353263192786410716422060317588157625957240235687702630937819
|
121822990124091234141536372015772120802183897272670470185442908379085391350426911546401123443484721602083421078546110785787897440949295512740630702293092
|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
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[
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[
1.15781563,
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[
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[
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[
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[
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[
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0.50306085
],
[
1.78263661,
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]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9011/MD_1635623741457928386739011.json
| null |
{"MD17-index": 249104, "hash": "163562374145792838673901144333820211576238260923452778540297292385592062538334461392568805463592697544924188533295889569959714202193823768296105804276205", "id": "MD_1635623741457928386739011"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000828082587860146987450
|
10008280825878601469874507620916771923306732991217357355334499001285543852572268874039970044742465699086136832490500325283375955874069695944327105305762476
| 2025-04-16T17:10:51
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.121095
|
[
[
2.1264753029146655,
1.6643435920718999,
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],
[
0.4602805164282429,
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[
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[
1.4560693080386808,
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[
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[
2.5370884788895403,
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[
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[
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[
0.15114081939574744,
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[
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[
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[
0.4890832503237967,
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[
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1.9667814511031538,
0.18501382052647683
],
[
-0.41062330612208825,
-0.2624799304379221,
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]
] |
[] | null | null | null | null | null | null | 6.673616
| 1.813494
| null |
CO_7366933533059291829720953
|
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|
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[
false,
false,
false
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
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[
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| 3
| 0
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[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2117/MD_1195566101322189228172117.json
| null |
{"MD17-index": 56577, "hash": "11955661013221892281721177192995955619016590157584802064007916719145228570944970192610711311736090189591035871641244321659322316880552785089069417310755988", "id": "MD_1195566101322189228172117"}
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000834755571947031029426
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| 2025-04-16T18:08:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.397653
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[
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[] | null | null | null | null | null | null | 5.956498
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CO_3615304596626050220535193
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[
false,
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false
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C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
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[
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[
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| 4
| 0
|
[
0,
0,
0
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[
"uracil",
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3238/MD_1260655680004809342483238.json
| null |
{"MD17-index": 44047, "hash": "12606556800048093424832388330016835782180770085174004733704797055435821360141823369286224530577782745744721134325137176921536503761963511258075208711933702", "id": "MD_1260655680004809342483238"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000882217098563943103754
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| 2025-04-16T16:54:28
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,999.267669
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[] | null | null | null | null | null | null | 3.413589
| 1.605866
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CO_8081134275457659354599218
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[
false,
false,
false
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C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
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[
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| 4
| 0
|
[
0,
0,
0
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[
"rmd17_paracetamol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9970/MD_6314404858845611390989970.json
| null |
{"MD17-index": 21242, "hash": "6314404858845611390989970407756706402508595024494456016139238282001166891328528755925732356338110275154552726379404004184504030635432208581358896956500020", "id": "MD_6314404858845611390989970"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000894872634067203318600
|
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| 2025-04-16T16:51:12
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.711212
|
[
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[] | null | null | null | null | null | null | 2.029153
| 1.13112
| null |
CO_1152022967540200028296601
|
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[
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[
false,
false,
false
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
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[
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[
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] | 16
| 3
| 0
|
[
0,
0,
0
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[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3240/MD_6125336873113215798653240.json
| null |
{"MD17-index": 31812, "hash": "6125336873113215798653240188597006560812423870653709412571597495785994835506478575682522169807939938648311411162984719201647638582844980868153625485167476", "id": "MD_6125336873113215798653240"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000819285109059506236042
|
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| 2025-04-16T16:03:23
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.577834
|
[
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0.26886804240796935
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[
0.7768469483414668,
0.655961793346338,
-0.9346597809395553
]
] |
[] | null | null | null | null | null | null | 4.270687
| 1.727042
| null |
CO_1186659457114942019102922
|
11866594571149420191029225619833974017023407691828358837223311691977178066295123236975658644603197742497881630009071535737593821692979706538600467218806231
|
348279733125927736976643919094385410808307647736090293100151343710044660676906735137548299928183006231187376064940130443479486513740707102743521532134356
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[
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0,
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[
[
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[
0.96606892,
1.76318658,
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]
] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
0.5333333333333333
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[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5619/MD_1311578198334983238125619.json
| null |
{"MD17-index": 402702, "hash": "13115781983349832381256191863726239892182133613997783588239011391040090660244398945653348739364195332118324997573631041870181435310030897121516333712722214", "id": "MD_1311578198334983238125619"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000851186474091105249780
|
10008511864740911052497808341131648259352519711569365909156976647693421727006516526852820037735702492795940683491685685899306601434195338115883204502208528
| 2025-04-16T21:13:40
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.793682
|
[
[
2.0830099779706184,
0.5197260714673857,
0.8161703286271537
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[
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[] | null | null | null | null | null | null | 3.526175
| 1.983787
| null |
CO_3519526982390559859814872
|
3519526982390559859814872027458155739426790917065968313197542819710307002287282630525409359873988073950110406469813564577932852304076132926228819884299087
|
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|
[
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[
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[
2.31469807,
1.87306647,
1.45733226
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
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[
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0358/MD_7116865879958807189060358.json
| null |
{"MD17-index": 51795, "hash": "7116865879958807189060358108001670200134047045044915713168849460071417029802143241138253971884814974631171025373635915569260674174223869965310988669467725", "id": "MD_7116865879958807189060358"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000828845477326765393378
|
10008288454773267653933788120580466158226583824433959523317630313979551225714705536775067811600121699882182609273154686298906161860523987289043961446311469
| 2025-04-16T21:21:56
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.429774
|
[
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0.07722530037135611,
0.07710702961709495,
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[
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2.42862093033876,
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]
] |
[] | null | null | null | null | null | null | 3.134113
| 1.86454
| null |
CO_9229755196156897180703774
|
9229755196156897180703774863709100640187733715998377706154511978320697416526341345495790611200987671166501785324199885750396279189542780653461716170813348
|
11038320768102924695931505598491753846941764665220805230769459929130503465361940041623284855946808835433587440690675577299061688586593529174253976371408350
|
[
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0
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[
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0
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[
0,
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0
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[
[
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[
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0.04269938,
0.38985166
],
[
0.94321307,
1.20988332,
0.45304199
]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0349/MD_1275978173238059603800349.json
| null |
{"MD17-index": 296317, "hash": "12759781732380596038003496377124956281774799694149022370706167006390044435452780246195065020951704204760274418801672762964171851403603865216012556415284733", "id": "MD_1275978173238059603800349"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000804861789440117417752
|
10008048617894401174177524037388355184581376825203236662561653963934873191251632623079976811334005230299403609751487498719719862267374264442388877462464937
| 2025-04-16T21:13:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.482044
|
[
[
1.8897093370695992,
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0.1515811979781355
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[
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[
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0.37688415663194225,
0.1941651486926012
]
] |
[] | null | null | null | null | null | null | 3.510721
| 1.753833
| null |
CO_6095946043410521419220786
|
6095946043410521419220786457115776856002053257029696411210065565136925319238926665695092516056096924149810971826193045326879830583211168763792163517219974
|
7266550574563577653767571571870050180250157726622522899859645021671252544281621326174203960861737797858826158158008156956187792355389916694069817958378628
|
[
[
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[
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[
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0
]
] |
[
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[
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[
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[
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[
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[
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[
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[
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[
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[
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0.56568411
],
[
3.43672621,
-1.15950335,
-0.01086692
]
] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.375,
0.1875
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7867/MD_5616360980896632065557867.json
| null |
{"MD17-index": 217834, "hash": "5616360980896632065557867666913104279777064115053109019901079785425181984813327167925402187543555936108146166290962916401554952781258861419890945017591330", "id": "MD_5616360980896632065557867"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000806088148408450267961
|
10008060881484084502679610650454133682209744891500399557268650082784737414164532744402541466414935914606348726431163052823847972734709459113890772595754562
| 2025-04-17T18:06:06
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.610567
|
[
[
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1.0293785085736786,
0.3584326848375927
],
[
0.9259107790261873,
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[
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[
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[
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DS_8rafgy0ly6bt_0
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ORCA 4.0.1
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DFT-PBE
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C7H8
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[
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data/MD/2383/MD_6344983366226103793702383.json
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data/MD/9603/MD_1226201839933265939879603.json
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PO_1000828153306254676229287
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| 2025-04-17T17:45:49
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DS_8rafgy0ly6bt_0
| 1
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ORCA 4.0.1
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DFT-PBE
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data/MD/2383/MD_6344983366226103793702383.json
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data/MD/9627/MD_8706491394110293287389627.json
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| 2025-04-17T17:56:16
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DS_8rafgy0ly6bt_0
| 1
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ORCA 4.0.1
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DFT-PBE
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| 3
| 0
|
[
0,
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2401/MD_2172590212902902347652401.json
| null |
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PO_1000845991327475111969764
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| 2025-04-16T18:47:30
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.633191
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CO_5888761097250300124583430
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[
false,
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false
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C7H8
|
C7H8
|
A8B7
|
[
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[
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1,
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| 2
| 0
|
[
0,
0,
0
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[
"rmd17_toluene"
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5424/MD_9361662785793636647525424.json
| null |
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PO_1000898298375505373471476
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| 2025-04-16T18:55:31
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.855643
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[
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[] | null | null | null | null | null | null | 4.561313
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CO_1063611673189711700697470
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[
false,
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C7H8
|
C7H8
|
A8B7
|
[
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1
] | 15
| 2
| 0
|
[
0,
0,
0
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[
"rmd17_toluene"
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5115/MD_7203290247233673994335115.json
| null |
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000852354929072137454698
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| 2025-04-16T21:43:25
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.220888
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[
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CO_4853617510599491357708481
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[
false,
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false
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C3H4O2
|
C3H4O2
|
A4B3C2
|
[
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[
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[
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| 3
| 0
|
[
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0,
0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/4146/MD_1113032349997513209534146.json
| null |
{"MD17-index": 702264, "hash": "11130323499975132095341461626975286215032454920335649619101344304653137221249329710159494570946617328343857806878170818205643065345725742278525379980722815", "id": "MD_1113032349997513209534146"}
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000807829916488584058631
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| 2025-04-16T21:38:17
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.598088
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CO_5036573908960098189034795
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[
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C9H8O4
|
C9H8O4
|
A9B8C4
|
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| 3
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8691/MD_6296480418714812122348691.json
| null |
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PO_1000842738374422246792384
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| 2025-04-16T21:09:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.513983
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CO_7970414913184036342525809
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false,
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false
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C12H10N2
|
C6H5N
|
A6B5C
|
[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0494/MD_1004574216758665059090494.json
| null |
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PO_1000842620056274703106987
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| 2025-04-16T21:43:16
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.68328
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[] | null | null | null | null | null | null | 4.214096
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CO_7536750242488651981170804
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[
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C9H8O4
|
C9H8O4
|
A9B8C4
|
[
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| 3
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|
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6176/MD_6531809059435308935826176.json
| null |
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PO_1000867960999527023325577
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| 2025-04-16T16:06:34
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.571265
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[] | null | null | null | null | null | null | 3.822034
| 1.843547
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CO_6423365601131984842940537
|
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[
false,
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
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[
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| 3
| 0
|
[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7398/MD_5862205680354446631917398.json
| null |
{"MD17-index": 314032, "hash": "5862205680354446631917398535006464502496680804776088787715132528668367329095190422160085571871766623035105405683991855535338288862139722882627498714606191", "id": "MD_5862205680354446631917398"}
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000841626403103756797030
|
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| 2025-04-16T21:40:11
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.465022
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[
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[] | null | null | null | null | null | null | 3.645419
| 1.859071
| null |
CO_4314327919261586305377505
|
4314327919261586305377505704056986634870489364374450681285009512027913316411447908319345689694723399574846245738887931254428557409884518430631055012702865
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[
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[
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[
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[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1931/MD_5435224479153554541641931.json
| null |
{"MD17-index": 130972, "hash": "5435224479153554541641931452293900173397799225074957405013826477459196134780909400997119125396611819256311810395979835810736551790692530690234797994758713", "id": "MD_5435224479153554541641931"}
|
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|
PO_1000873110734327348480520
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| 2025-04-16T20:57:06
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,254.994769
|
[
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[
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0.26063896901474665
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[] | null | null | null | null | null | null | 6.652881
| 2.454143
| null |
CO_1005595108267522571377227
|
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[
0.60461633,
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] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
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] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
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[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2827/MD_8652595809685021322662827.json
| null |
{"MD17-index": 282939, "hash": "8652595809685021322662827879873349177513769674123430454617448911652445134341626880520472556832288919404741943952907618002961018749771949759253003216260033", "id": "MD_8652595809685021322662827"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000853392246390902895450
|
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| 2025-04-16T16:03:20
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.78497
|
[
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[] | null | null | null | null | null | null | 2.913908
| 1.505515
| null |
CO_5997443724416334455300486
|
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[
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[
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1.257205
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[
false,
false,
false
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C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
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[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8897/MD_1100348092237336473798897.json
| null |
{"MD17-index": 462482, "hash": "11003480922373364737988971189569667652914387987459222485801522685065998679976692235589531566239328550842800026848050024747012697764079346455077128924142152", "id": "MD_1100348092237336473798897"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000890775798949029120573
|
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| 2025-04-16T16:26:41
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.539184
|
[
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[] | null | null | null | null | null | null | 5.249864
| 1.956555
| null |
CO_2521452488464567811046654
|
2521452488464567811046654209076442910680135389082237881206703606490636335151930841582554499424851746060244877037450522135857806874775125053519175998232035
|
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[
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],
[
3.25074963,
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0.33599197
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] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
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[
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8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
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[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3173/MD_1155626663828886768573173.json
| null |
{"MD17-index": 231635, "hash": "11556266638288867685731735195735771679313222655039770851613705752672663086899723605858032218996905986262078478677284845715255198878964800958367708068889698", "id": "MD_1155626663828886768573173"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000884825088670149777357
|
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| 2025-04-16T16:24:37
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.786628
|
[
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[
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]
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[] | null | null | null | null | null | null | 4.039894
| 2.159458
| null |
CO_1113784053132246266331434
|
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|
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[
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[
-4.09270723,
1.36143741,
0.28365126
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] |
[
false,
false,
false
] |
C9H8O4
|
C9H8O4
|
A9B8C4
|
[
"C",
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"O"
] |
[
0.42857142857142855,
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1,
1,
1,
1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_aspirin"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1270/MD_2095466481165920189041270.json
| null |
{"MD17-index": 91594, "hash": "2095466481165920189041270486303140298055503376140219124037117180454741308911565291337201859226806680885399689337953567439448441546757056085409405670640565", "id": "MD_2095466481165920189041270"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000879882962343169023287
|
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| 2025-04-16T17:18:25
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.915447
|
[
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[
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[] | null | null | null | null | null | null | 2.520487
| 1.379914
| null |
CO_1146688527232612649528880
|
11466885272326126495288805899431282574498689492387555089130472617893101096252756491540624987141984373261270113795693708160309682990039039789535583541961234
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[
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[
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[
false,
false,
false
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C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
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[
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3459/MD_8666640487219933084163459.json
| null |
{"MD17-index": 131994, "hash": "8666640487219933084163459249947700776330830742389684147033860739331220665370734679287649033013192331474566485813513651749755624772364613694680909768418393", "id": "MD_8666640487219933084163459"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000858333265026979626704
|
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| 2025-04-16T18:16:44
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.536349
|
[
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[
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[] | null | null | null | null | null | null | 4.067504
| 1.815102
| null |
CO_1307752902459797913949724
|
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|
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[
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[
1.41000357,
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1.22163729
]
] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
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[
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6,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3208/MD_3448308877973827777473208.json
| null |
{"MD17-index": 20366, "hash": "3448308877973827777473208475353634862414661052591911163836867357937520553608586015112279851751928580550214209426541154164869359131981833864618180716423302", "id": "MD_3448308877973827777473208"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000856740504017819984140
|
10008567405040178199841401907677355299536625550909531710904061532519308947433515993827765570628944903989948387856714389607284105209105609281806207590290786
| 2025-04-16T20:40:07
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.612448
|
[
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[
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]
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[] | null | null | null | null | null | null | 2.822462
| 1.817097
| null |
CO_1274191507742591496966764
|
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|
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|
[
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[
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[
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[
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[
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[
2.64601062,
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]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7992/MD_7207525139479100326357992.json
| null |
{"MD17-index": 133369, "hash": "7207525139479100326357992895623762542268848762505814047661093803401630140395850993105768716410727206848759689041902147030489164496123768757617900815703890", "id": "MD_7207525139479100326357992"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000893096233350809400240
|
10008930962333508094002400024056188638073652075860514465043112231147546646710550192079838332644296130554276352840346956514654627951102429404032103365772531
| 2025-04-16T16:57:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.08384
|
[
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2.0065615107664896,
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3.898132326664025
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[
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],
[
1.5826629809654589,
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]
] |
[] | null | null | null | null | null | null | 4.38492
| 1.924764
| null |
CO_1183649744365564149906099
|
1183649744365564149906099570966362206092390809523906978637753339256798032451050726152903258826401171379298147400850891769822047638496106186613015667429683
|
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|
[
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[
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[
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[
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[
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],
[
1.71778015,
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]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7611/MD_1201492589432763398567611.json
| null |
{"MD17-index": 859186, "hash": "12014925894327633985676111655426713969864800861465808900062275382618951907831553487050105226688002775429858351444261753584893819191365710827405526137655799", "id": "MD_1201492589432763398567611"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000888228112675896427619
|
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| 2025-04-16T18:14:38
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.543391
|
[
[
0.6234663893924155,
0.1061004365373446,
1.89806655425396
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[
0.4372463100166091,
1.0276890365600915,
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[
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0.7920754392380658
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[
0.08348686263434395,
0.6314857635961265,
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[
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0.4604236240408988,
0.2843695330586433
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[
-0.007031247762892588,
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0.2367285305802389
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[
0.009075429195128935,
0.15762071975551473,
0.48368059084708026
],
[
1.2513647439014661,
0.3402990014177363,
-0.19416735984148525
]
] |
[] | null | null | null | null | null | null | 2.588147
| 1.340766
| null |
CO_6439097439666970983729828
|
6439097439666970983729828270031511543751956459182182327391761971796531039970810329108230249456207752406460366451271173266592523772654592218274406638413259
|
7554010817524749121172867764121880389212102318801563959333616632294714626562719721139300082427496017335987326755948588291649448805472091907342993991085785
|
[
[
0,
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0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
0.29647486,
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[
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[
0.30882824,
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0.67089184
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[
0.19413664,
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[
1.36445226,
0.20610889,
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[
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[
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[
-0.19158995,
1.76927463,
0.56455559
],
[
-0.64545946,
-1.29046617,
0.79700996
]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8399/MD_9828666466750250335298399.json
| null |
{"MD17-index": 469103, "hash": "9828666466750250335298399567228009764677472691368507100296324852068558081958648455434141002245182101481934645486568348281064511431690897871196560191979063", "id": "MD_9828666466750250335298399"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000879141302400441033397
|
10008791413024004410333972811155218399152015300734701346007098699909123857582086212481832946106232294708219933615950308446773091126458888579115352842705343
| 2025-04-16T21:37:22
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,998.678975
|
[
[
-0.32316696844233767,
3.624328074349732,
-1.4455983867874047
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[
2.328675098164897,
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0.6633239935328934
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[
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1.076842927673764
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[
1.8787229610180123,
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0.47399313620968325,
0.8738179625132588,
2.4540862692373318
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[
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[
-2.071418467033751,
0.8963843309586893,
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[
0.3426984064892926,
0.13844867053531246,
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],
[
2.463924184842976,
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0.9507708801953447
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[
0.3915764182131345,
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0.15860838339772954
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[
0.37390681894858535,
1.5740296272809315,
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[
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0.8185090042375005
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[
0.030000148149347393,
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[
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[
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[
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0.28037357564869547
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[
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[
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0.27826840764491406
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[
-0.1415456673687413,
-1.4004695065515742,
0.4051843940880874
]
] |
[] | null | null | null | null | null | null | 3.915347
| 1.821273
| null |
CO_1356821210061587632002265
|
1356821210061587632002265141705528304859401285794050482873575881057325197766839498366640086124644447678169706454561491491376796864546949038458298070407071
|
237108753129991229053407944302776427990837852445541042075610768019141920334852169858212899647115615445762840086821003575447707577010581847271858518826446
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
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[
[
0.93528032,
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[
2.34690486,
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[
2.87379405,
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1.14482358
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[
3.19960489,
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[
4.56062943,
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[
4.95533383,
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0.16707588
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[
6.24698455,
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0.6846152
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[
7.2237061,
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0.12140073
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[
8.46775206,
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0.48774481
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[
6.9065023,
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[
5.59519497,
0.03794204,
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[
0.39791178,
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0.56290477
],
[
0.59273655,
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-1.27610682
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[
0.83534466,
1.0500448,
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],
[
2.97346464,
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[
4.26801528,
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[
6.52567763,
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[
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[
7.67863706,
0.42605005,
-1.38547019
],
[
5.43055764,
0.99862654,
-1.92278362
]
] |
[
false,
false,
false
] |
C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.45,
0.05,
0.1
] |
[
6,
6,
8,
7,
6,
6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"rmd17_paracetamol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3003/MD_8685864900571187545953003.json
| null |
{"MD17-index": 88187, "hash": "8685864900571187545953003423122853969675883870434377654214344398533195629488546537813498723265311186093873576976035852489140058722357582886340601656807856", "id": "MD_8685864900571187545953003"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000843538056587131961672
|
10008435380565871319616720797419360822731588097891532074414665004578550111850040147344650263904404573864148752655452171109271724550856337402561260782967613
| 2025-04-16T15:42:57
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.188008
|
[
[
-3.6117825812245807,
-2.1484005924499328,
-0.4090058250023993
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[
-1.3728872239958612,
0.8121984367445946,
0.44102655185519796
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[
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0.9850121147483633,
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[
0.5916593212282931,
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[
2.3269501963470987,
0.764059617234885,
-0.12303161491876759
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[
0.9505833439167404,
1.8244032604685478,
0.943166944871493
],
[
2.3875798987467314,
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1.3465496125735792
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[
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-0.40564606140624243
],
[
-0.1698904877570362,
0.49109817259987015,
0.27103944203413705
]
] |
[] | null | null | null | null | null | null | 4.222308
| 2.058088
| null |
CO_7882354239538244724216473
|
7882354239538244724216473417401993869929881191580730051403943167445318163493687042488489424326299717389576670591293213112828222565162851546710260241891303
|
843284173151154902733124264388954933756549964005305353308549713531303685284539552133948421249019481138043368754148223056373911651532912714526268965505050
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.22264526,
0.10670558,
1.08806324
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[
0.53192613,
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0.14224207
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[
0.85377455,
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[
0.35537335,
0.92895315,
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[
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1.35128312
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[
0.27277236,
0.97231572,
1.44754722
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[
1.37280115,
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0.53207958
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[
-0.16092668,
-1.56406828,
-0.08166363
],
[
1.49979775,
-0.77226688,
-1.83977854
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3103/MD_3651100696110791315783103.json
| null |
{"MD17-index": 833956, "hash": "3651100696110791315783103930242575147105458761429377430267808436679536971360632738002937850223509858107165097393834258940098037700152296466531733016215313", "id": "MD_3651100696110791315783103"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000805965671962542976907
|
10008059656719625429769079094571436425588519624668075629795253581471533660886070991728630371038281509245536132940144389247892470446862676043488620436748081
| 2025-04-16T15:44:31
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.83375
|
[
[
-1.5769659815768335,
-1.243607519395678,
-0.3722478402207709
],
[
2.0512596283464744,
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0.7039158019469978
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[
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0.5549150661385723,
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[
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0.4574277229913298,
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[
1.9917908305330159,
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0.7064448420496379
],
[
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0.5265444318726084,
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[
0.9170855181873542,
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[
0.09798701137296248,
0.30990058935893117,
0.17296367617341168
],
[
0.8059365145271375,
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0.03440537379110584
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[
-0.5510195360256124,
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0.09027221007250749
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[
-1.4720852250483236,
0.6175052348452511,
0.11035083033515507
],
[
1.3453352804597198,
0.347612864861246,
-0.07818406481187751
]
] |
[] | null | null | null | null | null | null | 3.116794
| 1.46552
| null |
CO_1307592527653160351515667
|
13075925276531603515156678879080780183377611633298455821551650113914035289964431735752524896931458229795286853359042886438380588039829239157861688278455911
|
10870903858121335299076510944462204503738038772418444369046629082560040411341780685524252714342970018606825781492736527440958484244152288578810463155876624
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
1.61306868,
0.33987467,
0.0400967
],
[
1.37597908,
-1.00933981,
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],
[
0.16999564,
-1.60507455,
-0.03596863
],
[
-0.94100815,
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0.08405529
],
[
-0.73377829,
0.5127424,
-0.38478341
],
[
0.46301595,
1.21441473,
-0.08532752
],
[
-2.06469836,
-1.14270375,
0.45068329
],
[
0.46030917,
2.43672359,
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],
[
2.18391585,
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-0.06164105
],
[
0.15560024,
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0.23764414
],
[
-1.51408605,
1.12633637,
-0.39417893
],
[
2.5550888,
0.7858702,
0.23728705
]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0366/MD_9928467404592645625610366.json
| null |
{"MD17-index": 5461, "hash": "9928467404592645625610366426600911200825922969336185225255554525048196692542930971424663277442899773186845925296947431015992422617865826239017473550495857", "id": "MD_9928467404592645625610366"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000863189245960112329865
|
10008631892459601123298652094461995688226600765340434116629799435319488386675449893215362147516438573866211735633168244443688560282572616140303193387248753
| 2025-04-16T16:54:28
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.408191
|
[
[
1.5967704193778633,
0.4672183817173362,
-0.08171614375478622
],
[
-1.1742347800424577,
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[
2.259435233432986,
1.2082369019836001,
2.534424095906372
],
[
-0.5477799972222653,
1.4220469772251798,
1.269806496925139
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[
0.23791062105804558,
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],
[
1.0290137204298837,
1.544309729397116,
1.7497264891632514
],
[
1.9332363170720626,
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],
[
-2.417531915841301,
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],
[
-0.5162590928613878,
0.6501957341216372,
2.624418215440165
],
[
0.036400704259625626,
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],
[
1.2906487863058445,
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0.8486144647802072
],
[
0.7929450378142875,
1.3539431287989805,
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[] | null | null | null | null | null | null | 3.603913
| 1.968408
| null |
CO_1151992875165144363329830
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[
2.31771189,
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[
false,
false,
false
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C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
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[
0.5,
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[
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6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
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[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2740/MD_1101375367332238743402740.json
| null |
{"MD17-index": 42169, "hash": "11013753673322387434027404377592894682969275961852414269761583482664161705628334812131646487598063610728403522214955874708758302228450592671793146993948040", "id": "MD_1101375367332238743402740"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000867135431921528990413
|
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| 2025-04-16T21:13:40
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.506855
|
[
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[] | null | null | null | null | null | null | 2.435438
| 1.390133
| null |
CO_1198227471058937445006036
|
11982274710589374450060360053044014496086553876427688953753968464875348597891409374953724766857569233120210100830029315419336050289691928166889944061954861
|
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[
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[
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[
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[
false,
false,
false
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C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
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[
6,
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6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7861/MD_8860078435029368513607861.json
| null |
{"MD17-index": 365850, "hash": "8860078435029368513607861809697796421775570473598508739224647819046540835723291397624696070348668485754010326981895400406073173482644604652408497214533434", "id": "MD_8860078435029368513607861"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000874997087628512413079
|
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| 2025-04-16T21:13:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.940163
|
[
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[
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[] | null | null | null | null | null | null | 2.321856
| 1.295369
| null |
CO_3973924260865850688561767
|
3973924260865850688561767934969903876416845374717291590798876500037739418498972180609894732060157149436360802457392686652825668629053361808722101093149693
|
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[
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[
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[
0.60128494,
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] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
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[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3624/MD_1940183451339183573063624.json
| null |
{"MD17-index": 241724, "hash": "1940183451339183573063624986691861453089547424920895864304709251013268367547410389310053226356745711818682553662918631267538549492344358564417801550655681", "id": "MD_1940183451339183573063624"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000805997261247777859419
|
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| 2025-04-16T18:41:25
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,471.79831
|
[
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[
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]
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[] | null | null | null | null | null | null | 4.717907
| 2.079749
| null |
CO_9987652927155726810386386
|
9987652927155726810386386681140698718308355948454777616564647866270403282868000587855823515723467657618030401898869733071105526828290259186701466176222076
|
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|
[
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[
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[
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[
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[
3.180091,
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] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.375,
0.1875
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[
6,
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6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1636/MD_2186942634606753186981636.json
| null |
{"MD17-index": 9290, "hash": "2186942634606753186981636710246557852490105093657573131318666709168206287985212642247890231258415695475085874773037436064186882238768049288298207616331128", "id": "MD_2186942634606753186981636"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000820507426553781624482
|
10008205074265537816244828286437171101700616203095153753258585496207577750970451979721165363657878396195025677664103857627382782471416343081175806888957460
| 2025-04-16T20:35:09
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,998.971693
|
[
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[
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C8H9NO2
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C8H9NO2
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A9B8C2D
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| 4
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2738/MD_9401256785020736582472738.json
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PO_1000808293718878446121973
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DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
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DFT-PBE
| -15,553.132577
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CO_5979142858873498215088510
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[
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C12H10N2
|
C6H5N
|
A6B5C
|
[
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| 3
| 0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1883/MD_1336281585707336994361883.json
| null |
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PO_1000850981171460996224487
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| 2025-04-16T21:29:37
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.304901
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CO_5417808418806804038177604
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[
false,
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C7H8
|
C7H8
|
A8B7
|
[
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[
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| 2
| 0
|
[
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0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6592/MD_7612722612706384927256592.json
| null |
{"MD17-index": 73656, "hash": "761272261270638492725659213312931654696253654182679559079036062436916591815348880628014811302229435750050410971493691477543857295077478118392983224054189", "id": "MD_7612722612706384927256592"}
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PO_1000800656607433695167252
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10008006566074336951672526781978708423875208956200248851491884883663324579457013278895008599938612437933365627878957292183882842338620495825005550599597362
| 2025-04-17T18:26:41
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.388775
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[
false,
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false
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C10H8
|
C5H4
|
A5B4
|
[
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[
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| 2
| 0
|
[
0,
0,
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2007/MD_1105442117359877741042007.json
| null |
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PO_1000839755610794773256523
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| 2025-04-17T17:56:16
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,999.265519
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[
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CO_5522492681984624968360670
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[
false,
false,
false
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C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
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[
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9697/MD_1292047599652067345419697.json
| null |
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PO_1000816359632319519535493
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| 2025-04-16T20:47:45
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.12345
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[] | null | null | null | null | null | null | 4.563819
| 1.862677
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CO_5546451952019287354168255
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[
false,
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false
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C10H8
|
C5H4
|
A5B4
|
[
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[
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1,
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1,
1,
1,
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] | 18
| 2
| 0
|
[
0,
0,
0
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[
"rmd17_naphthalene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6995/MD_7600708841640635514396995.json
| null |
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|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000862806494574161015439
|
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| 2025-04-16T17:26:05
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.225117
|
[
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[] | null | null | null | null | null | null | 4.854389
| 1.875034
| null |
CO_5598751141260499718120087
|
5598751141260499718120087749370974017989358679694612644199343697466254925442002208775338018251008988573096382003073122659088388230742881519166919211719610
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[
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[
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[
false,
false,
false
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C7H8
|
C7H8
|
A8B7
|
[
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[
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[
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6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0780/MD_7370132693455677223400780.json
| null |
{"MD17-index": 401194, "hash": "737013269345567722340078024716152278998125536587233969427788559245699457657158753206678265408298360909274887142530611713222254701074535207862435051011920", "id": "MD_7370132693455677223400780"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000811932672484538549838
|
10008119326724845385498381825436265490355556627618813207612954619369165948047389303812302835895756746952970050632069201297551492919517692401733728642278051
| 2025-04-16T18:21:55
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.373298
|
[
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[] | null | null | null | null | null | null | 6.742845
| 2.44691
| null |
CO_9779977487415059508980753
|
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[
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[
2.73165388,
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] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6678/MD_1016948949365033516326678.json
| null |
{"MD17-index": 123872, "hash": "10169489493650335163266780831359200565036285860444327917693039410965493167899545368327815188006424074589466654776081581727365317073892792642712724343536750", "id": "MD_1016948949365033516326678"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000832488767379295259901
|
10008324887673792952599017129068498738369404902198498892696579248355145908678855714749392207422177873016326522318675708528381049613170844304216944787313086
| 2025-04-16T18:27:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.82452
|
[
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[
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[] | null | null | null | null | null | null | 2.874991
| 1.520027
| null |
CO_9850584101274496012644335
|
9850584101274496012644335551167831782906298136436246410748733580149544737878564082257958833421486046783312956880154843610969176384763818660143337757383756
|
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[
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[
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[
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[
2.60900549,
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]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1165/MD_2692568586883677300921165.json
| null |
{"MD17-index": 89252, "hash": "2692568586883677300921165995249417070779272122622629012461657659471977938464383503689212524122693380944339372861343594705268178120225564925653699106504681", "id": "MD_2692568586883677300921165"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000872358228848716887704
|
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| 2025-04-16T21:27:46
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,373.732766
|
[
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[
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[] | null | null | null | null | null | null | 3.044934
| 1.753677
| null |
CO_7865530736350466887977138
|
7865530736350466887977138159531338863648250099517099212203733264396323273108166763124089970837174862192220894318176485333109217781490533909454372017371095
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[
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[
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[
1.08857495,
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] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
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[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9518/MD_1001358099365961639489518.json
| null |
{"MD17-index": 256449, "hash": "10013580993659616394895188942627746282012227700332517317275704879114028817940702383536938400468669619316676134688264805833682303372682034997415922687017199", "id": "MD_1001358099365961639489518"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000872605622295472168889
|
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| 2025-04-16T16:30:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.721928
|
[
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[
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]
] |
[] | null | null | null | null | null | null | 5.353601
| 1.996478
| null |
CO_7795311558211360411989783
|
77953115582113604119897837275171169270764841808241682648132504027717141209433840457955017477438345988225493455734732856591282981988904451002574411519097
|
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|
[
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0
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[
0,
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0
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[
0,
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0
]
] |
[
[
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1.32327721
],
[
-0.19490527,
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]
] |
[
false,
false,
false
] |
C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
] |
[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5493/MD_1254223663852387298695493.json
| null |
{"MD17-index": 553515, "hash": "12542236638523872986954937846530376900365961600084545980011134278349347789939173692509669873417768511344697805423208568463383901127606225092598792744562695", "id": "MD_1254223663852387298695493"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000850421640647256262529
|
1000850421640647256262529334741902272061391106076075181345894276118949191313566893382535303340817687320539040791585464630048919556434809864555883684577503
| 2025-04-16T17:21:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.654756
|
[
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1.1234672644641264,
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[
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[
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1.7662014509656287,
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]
] |
[] | null | null | null | null | null | null | 3.691703
| 1.791775
| null |
CO_4296923537285378174809941
|
429692353728537817480994106041635698147196179967660535079206675966065971649382449818749410823962888994589576192660975407110385076807600637872139796606232
|
3260196196602472138074640844309939136487147323710750748590409160655422689596901611356907584584620120612077452382005993158444748318110598499397019730675601
|
[
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[
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[
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[
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[
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[
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[
3.41255471,
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],
[
1.30751702,
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0.21989555
]
] |
[
false,
false,
false
] |
C10H8
|
C5H4
|
A5B4
|
[
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| 2
| 0
|
[
0,
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9870/MD_2229118904109355659839870.json
| null |
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PO_1000804059880351963216534
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| 2025-04-16T17:12:12
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DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.436796
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CO_6560080400509540694869182
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C10H8
|
C5H4
|
A5B4
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[
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| 2
| 0
|
[
0,
0,
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9801/MD_2363958672240337760809801.json
| null |
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PO_1000907587975097647630534
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| 2025-04-16T17:54:49
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DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
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DFT-PBE
| -17,617.973207
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CO_4628311897769340029886904
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C9H8O4
|
C9H8O4
|
A9B8C4
|
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8930/MD_6567885045810221889488930.json
| null |
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PO_1000914893775556085031629
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| 2025-04-17T17:45:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,999.270838
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[
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CO_2107349964064530156930771
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[
false,
false,
false
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C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
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[
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| 4
| 0
|
[
0,
0,
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9451/MD_1110920949274815986329451.json
| null |
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|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000960230119392550695524
|
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| 2025-04-16T17:14:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -17,617.931331
|
[
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[] | null | null | null | null | null | null | 3.834698
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CO_5505567243605086986205923
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[
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[
false,
false,
false
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C9H8O4
|
C9H8O4
|
A9B8C4
|
[
"C",
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[
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1,
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1,
1,
1,
1,
1
] | 21
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_aspirin"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1614/MD_9595436415534376108011614.json
| null |
{"MD17-index": 65636, "hash": "9595436415534376108011614712702502625938522820478437509948165884062044593351853896745200113861413857908722871599989168185372446369732571364356918698162504", "id": "MD_9595436415534376108011614"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000905224862192346674944
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| 2025-04-16T17:20:25
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.462723
|
[
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[] | null | null | null | null | null | null | 3.198421
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CO_1688008337914489271829397
|
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[
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[
false,
false,
false
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C6H6
|
CH
|
AB
|
[
"C",
"H"
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[
0.5,
0.5
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[
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6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9774/MD_1909456610340374790809774.json
| null |
{"MD17-index": 276055, "hash": "1909456610340374790809774842827603251916006186796759266820957789046302852060777097096111243371788286939291174531393432485758023389069362348803198336505515", "id": "MD_1909456610340374790809774"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000996816242129855678344
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| 2025-04-16T18:14:35
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,267.074436
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[
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[] | null | null | null | null | null | null | 2.262951
| 1.209786
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CO_2836628672970631850101576
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[
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[
false,
false,
false
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C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
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[
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[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6321/MD_6072882154287766468376321.json
| null |
{"MD17-index": 31463, "hash": "6072882154287766468376321558959209421980052001007054794951581890108918250389287405138038652977315482102152223290031899303583260088301180210225200300952625", "id": "MD_6072882154287766468376321"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000921894372314230633632
|
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| 2025-04-16T18:26:42
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.976016
|
[
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[] | null | null | null | null | null | null | 3.501444
| 1.539656
| null |
CO_7713108834892775428736737
|
7713108834892775428736737472777164152565170067036971779149624631737027744917192721340747402421636456983436057090795697309896438366382943468885260319892185
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[
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[
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[
2.31841873,
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] |
[
false,
false,
false
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C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
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[
0.5,
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[
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] | 24
| 3
| 0
|
[
0,
0,
0
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[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7599/MD_7528829828018348483607599.json
| null |
{"MD17-index": 42511, "hash": "752882982801834848360759963719137233984327775291536984237502730410595609606310392578177896504437295347379454230738443664582905769576076871324455446733659", "id": "MD_7528829828018348483607599"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000968050398344539431666
|
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| 2025-04-16T16:42:47
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.293023
|
[
[
1.0239522977902442,
0.9750862159859622,
0.887227912007925
],
[
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2.2611145238772927,
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[
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1.3791414329032583
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[
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[
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[
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[
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0.11588528456977219
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[
-0.30457588573589295,
-1.0447032615798326,
0.09356769608482683
]
] |
[] | null | null | null | null | null | null | 3.158534
| 1.687459
| null |
CO_9499529565250239834944500
|
949952956525023983494450082961820099978040003248914603103716432694431865419148938247753932608332615843001754858659500779817243069887552896241018659294684
|
1254632239047334670643702423620495635654638113760212596348955521445591839011702972224410715208275331877459828182023541417389659039015976728133404721098957
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
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1.41256077
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[
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[
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[
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[
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1.54485892
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[
0.00141951,
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[
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[
0.3667597,
1.5534487,
0.07219421
],
[
0.42203176,
-1.22688562,
-0.99783408
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8373/MD_8520545613873017505928373.json
| null |
{"MD17-index": 841426, "hash": "8520545613873017505928373515701436419977663644062893011668195174326891659476044374984442002501065548161125319745266635051406043374359652592247286308250551", "id": "MD_8520545613873017505928373"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000996780404988004818982
|
10009967804049880048189820486932025503461441497834845107224534588544515688293821400017850777051667839989805299464403769950660406289341543256864470891498762
| 2025-04-16T19:57:19
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.55336
|
[
[
-2.2953353438696844,
3.268333618244334,
-0.6260276197090413
],
[
-0.1900108627381447,
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0.713107445013705
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[
1.5138396349768153,
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[
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0.16044944766503913,
0.1900165191655224
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[
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0.44407351501736764
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[
3.1396757092791616,
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0.8926103626122829
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[
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1.2097107612699622,
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[
0.052886516118154744,
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[
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0.8793425951330655,
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[
3.7452253135306224,
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0.305453660420779
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[
1.0935309311000128,
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[
0.7922958856395952,
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0.03618108061116937
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[
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[
0.16583884024845155,
0.3912496823989713,
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[
0.8373595626943807,
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0.46796744696834586
],
[
-1.5401067981672112,
-0.6800027924091365,
-0.19507542212387555
]
] |
[] | null | null | null | null | null | null | 5.016411
| 2.096828
| null |
CO_9212549196721245482402626
|
9212549196721245482402626499808380980894928783665320558782153910645273303285779512627008328634830247727542051206676881140556790961392018756974264332830328
|
2872274852743692339231354750060684540066392832171338175917092121395140827549374691624453937994821437862237554796578915965080792927493570056457559059293320
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.63281646,
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[
0.1550307,
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0.24964795
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[
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[
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[
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[
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[
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0.35561648
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[
2.26954234,
0.92468546,
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[
2.22915372,
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0.03686691
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[
0.88624722,
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0.02215475
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[
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1.59816064,
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[
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[
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0.13436189
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[
0.18979348,
-2.35719071,
0.45892368
],
[
3.22080741,
-0.95997168,
0.02230817
]
] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.375,
0.1875
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6199/MD_8680516245790850947616199.json
| null |
{"MD17-index": 181595, "hash": "8680516245790850947616199468662746986875842711788577913158983653523298817347170040132188184550341635029895467798005669968131654103242180578076682899135819", "id": "MD_8680516245790850947616199"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000932980523697623466471
|
1000932980523697623466471366972273228647345627230914733661472374426685848439908029852101946975158657507216281079683228114666275100245139983031335396610877
| 2025-04-16T21:22:40
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.206159
|
[
[
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1.3822382240484183,
-2.0440932948133885
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[
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0.40198563298392687,
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[
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2.1586413485290032,
1.510403406766925
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[
1.4781630562656705,
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2.532260049635795
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[
0.13381302261101305,
0.2764117110692152,
0.3329274938370411
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[
0.8141078923611076,
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],
[
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0.7296920386630757,
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],
[
-0.09202853077328561,
-1.073202605279673,
0.9536426483750069
]
] |
[] | null | null | null | null | null | null | 3.068689
| 1.891922
| null |
CO_6363757566974930703599562
|
6363757566974930703599562162404469826477868075736589934311445898155323351565874256531887793716372418492176787345866252935701742595266815246782767365976288
|
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|
[
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.26799137,
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1.19338312
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[
-0.47817109,
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0.16759849
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[
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[
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[
0.84150888,
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2.07551025
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[
0.25172642,
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1.00593189
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[
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0.33132732
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[
-1.53523258,
0.00404777,
0.44034682
],
[
-0.31431846,
1.29377613,
-1.73964317
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0187/MD_4377296507224123501220187.json
| null |
{"MD17-index": 977325, "hash": "4377296507224123501220187552444271738866117858280948204245014506366947105590529182239598738233444215240073155436250689788161246129392173968660373016084171", "id": "MD_4377296507224123501220187"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000989209731466108292220
|
10009892097314661082922205002821364400463045857635948950928010620209511652449124632925627487005748740662201556943258650410519777545036262839537066515506665
| 2025-04-16T16:07:32
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.342404
|
[
[
1.0116570758655228,
4.085348451478979,
0.15438658026921
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[
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0.9245472200736902
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1.1414665306006617
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],
[
0.6615210330172828,
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]
] |
[] | null | null | null | null | null | null | 6.134702
| 2.505278
| null |
CO_8770960343316685733571157
|
8770960343316685733571157282114663766536554811940010124565650901669053918077449187945317523947057748118341024456986884426266300055589924647673576033502911
|
2958183332398252397431260950304976741401980509829567797831277076327642980439682154885492506766477665696925033771430846956833460116986926435645867373409341
|
[
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] |
[
[
1.63887108,
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[
1.55841241,
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[
0.1786034,
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0.08946292
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[
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[
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0.57542338,
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[
0.48771622,
1.15295437,
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[
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0.26553988
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[
0.53481927,
2.44609053,
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[
2.33906136,
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0.00999906
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[
0.00213343,
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0.6202584
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[
-1.54287837,
1.25715755,
-0.02996257
],
[
2.54350902,
0.88884004,
-0.10874584
]
] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
"H",
"N",
"O"
] |
[
0.3333333333333333,
0.3333333333333333,
0.16666666666666666,
0.16666666666666666
] |
[
6,
6,
7,
6,
7,
6,
8,
8,
1,
1,
1,
1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1716/MD_9635683557198747512421716.json
| null |
{"MD17-index": 12017, "hash": "9635683557198747512421716654337119306362560775795042252990156764650787262608158740972076921128980266063606868323944104639520761724846581618723760933270541", "id": "MD_9635683557198747512421716"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000964555604868460308073
|
10009645556048684603080734475725914169078600284373171196831119800808313765589735953407039771278533066645607923964539065700290426924893562829696501563440272
| 2025-04-16T21:09:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.529428
|
[
[
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2.559660760872684,
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2.488532523571758,
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1.0966582155309461
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[
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[
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[
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3.5603293523818698,
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[
1.3714672550357883,
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[
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[
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[
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[
0.35017131838625,
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[
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[
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[
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0.4749694355750756
],
[
0.45671321336939114,
-0.06920299510982214,
0.20454556710583432
]
] |
[] | null | null | null | null | null | null | 3.657409
| 1.719583
| null |
CO_9052843211909794817178980
|
9052843211909794817178980455550148454970345514302623499295542706293682854474057953633799979910526235468391774412325704002788914713975166863302496871982547
|
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|
[
[
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0
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[
0,
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0
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[
0,
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0
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] |
[
[
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[
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[
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[
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[
false,
false,
false
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C10H8
|
C5H4
|
A5B4
|
[
"C",
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[
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1,
1,
1,
1,
1,
1,
1
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_naphthalene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/4482/MD_5098909156145510945204482.json
| null |
{"MD17-index": 191684, "hash": "5098909156145510945204482993743045396841143201221963316967865501781240851049768587245515916593113078389866652093280704189473895392411565885905074479032527", "id": "MD_5098909156145510945204482"}
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PO_1000932840828257640433866
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| 2025-04-16T22:03:29
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.662201
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[] | null | null | null | null | null | null | 4.637579
| 1.98108
| null |
CO_1187733943763285267002308
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[
false,
false,
false
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C12H10N2
|
C6H5N
|
A6B5C
|
[
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[
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| 3
| 0
|
[
0,
0,
0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7014/MD_2918565556870705154507014.json
| null |
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PO_1000911867269219729608364
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| 2025-04-16T21:26:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,999.126564
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[] | null | null | null | null | null | null | 3.846074
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CO_1246247519839076179062231
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[
false,
false,
false
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C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
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[
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1,
1,
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1,
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| 4
| 0
|
[
0,
0,
0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8301/MD_1076481811730073943738301.json
| null |
{"MD17-index": 19418, "hash": "10764818117300739437383012257798586107506846651313428657901507188509547090179146170602479590864782203918697858962229982992187570100972800434550587201626303", "id": "MD_1076481811730073943738301"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
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PO_1000967153029034896766385
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| 2025-04-16T16:46:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.573348
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[] | null | null | null | null | null | null | 3.584829
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CO_3630573731218628598246770
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1.5201212,
1.10200429
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] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
] |
[
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0219/MD_7496711201286434365240219.json
| null |
{"MD17-index": 14477, "hash": "7496711201286434365240219298854056412557960717250063310130742484785751162363108131870810123083429448568831430947812099248542712366772837280597130805957670", "id": "MD_7496711201286434365240219"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000919049847137342829636
|
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| 2025-04-16T17:44:15
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,254.82312
|
[
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[
0.23694332055439057,
0.3758938190422398,
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[] | null | null | null | null | null | null | 6.6156
| 2.411252
| null |
CO_2306658390070334535497522
|
2306658390070334535497522835806155230744888044610035733851623125343715576175477525651280798598429382473478116091074420511378574274397151946893991901706546
|
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[
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0
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0,
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0
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[
[
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[
-0.34635013,
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] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7031/MD_8150004424467553807767031.json
| null |
{"MD17-index": 815580, "hash": "8150004424467553807767031233644969785033939567850818854317031063078390947847707639744543940092784161124996146386150855028901500697389551163597507553877505", "id": "MD_8150004424467553807767031"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000956355375044784972510
|
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| 2025-04-16T17:54:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,998.989084
|
[
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[
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0.7254746064102572
]
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[] | null | null | null | null | null | null | 4.542118
| 2.216291
| null |
CO_1007697175713218769678717
|
10076971757132187696787170066766549085781731636650368678977511356829310182153543676424404355829439662550223381586002542524867765215511749739052844523589431
|
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[
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[
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[
5.14863954,
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[
false,
false,
false
] |
C8H9NO2
|
C8H9NO2
|
A9B8C2D
|
[
"C",
"H",
"N",
"O"
] |
[
0.4,
0.45,
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0.1
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[
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6,
6,
6,
8,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 4
| 0
|
[
0,
0,
0
] |
[
"rmd17_paracetamol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6028/MD_6075210078060478136966028.json
| null |
{"MD17-index": 14901, "hash": "6075210078060478136966028906318788227355787473535223294701959121005992903059565640320446330703698520618572757776464870687403753720774856981148058447235197", "id": "MD_6075210078060478136966028"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000955057351784497511119
|
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| 2025-04-16T21:27:46
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.353111
|
[
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[
0.4341872112466108,
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0.23278656634071473
]
] |
[] | null | null | null | null | null | null | 5.205164
| 1.842551
| null |
CO_7819495494073632434052754
|
7819495494073632434052754999744597495653666036160397457399460830296775435188432394189608810286364921743379240723950524076665661946806234785170820548787573
|
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|
[
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[
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[
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[
1.41659483,
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[
false,
false,
false
] |
C10H8
|
C5H4
|
A5B4
|
[
"C",
"H"
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[
0.5555555555555556,
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[
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6,
6,
6,
6,
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1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_naphthalene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/3612/MD_6317361967307837306093612.json
| null |
{"MD17-index": 156613, "hash": "6317361967307837306093612595212424712577972430020420231162957761949773667682334668354642625320832823332845585801269493421037049036252529237598960186650168", "id": "MD_6317361967307837306093612"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000967659850849613123703
|
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| 2025-04-17T17:45:49
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -11,266.614899
|
[
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0.13871987051703996
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] |
[] | null | null | null | null | null | null | 4.072575
| 1.977948
| null |
CO_1883113689179585663680146
|
1883113689179585663680146266770032750513816084624647174263007669688880756660778501583333842443728196930557711939244992992255219835137883322443762199451066
|
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|
[
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[
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[
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[
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[
2.62635609,
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] |
[
false,
false,
false
] |
C4H4N2O2
|
C2H2NO
|
A2B2CD
|
[
"C",
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[
0.3333333333333333,
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[
6,
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1,
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1
] | 12
| 4
| 0
|
[
0,
0,
0
] |
[
"uracil",
"rmd17_uracil"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1981/MD_4575734523778900019361981.json
| null |
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PO_1000996259479806685138345
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| 2025-04-16T21:31:28
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.537714
|
[
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[] | null | null | null | null | null | null | 3.335364
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CO_7936369419060645699229510
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[
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[
false,
false,
false
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
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[
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[
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| 3
| 0
|
[
0,
0,
0
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[
"rmd17_salicylic"
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/8461/MD_1008611152176560905368461.json
| null |
{"MD17-index": 7367, "hash": "10086111521765609053684612301647354377423957495911958413562472484745106581062086989252900710567665707151462289726577671061760446195668649399370186348739600", "id": "MD_1008611152176560905368461"}
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PO_1000907371078170614096898
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| 2025-04-17T18:06:06
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.162858
|
[
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[] | null | null | null | null | null | null | 4.545982
| 2.12787
| null |
CO_1310431524569582727852229
|
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[
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[
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[
false,
false,
false
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
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[
0.4375,
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[
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1,
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1,
1,
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| 3
| 0
|
[
0,
0,
0
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[
"rmd17_salicylic"
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0221/MD_7573643765627397472140221.json
| null |
{"MD17-index": 27338, "hash": "7573643765627397472140221145620982780378487852308029631901838016344568009642700969799369097220620224799718491247017812696727828234589506190789207162388353", "id": "MD_7573643765627397472140221"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000996902291741166262052
|
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| 2025-04-17T18:37:27
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.505601
|
[
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[] | null | null | null | null | null | null | 2.261015
| 1.274427
| null |
CO_9852326616745160771377593
|
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[
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[
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[
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[
false,
false,
false
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C6H6
|
CH
|
AB
|
[
"C",
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[
0.5,
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[
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1,
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1,
1,
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] | 12
| 2
| 0
|
[
0,
0,
0
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[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7784/MD_1561251247636684614937784.json
| null |
{"MD17-index": 251737, "hash": "1561251247636684614937784056295926276205112231133331647409421449873016681930476755614340076038644089708916439029720335858600687177532649492175797094061198", "id": "MD_1561251247636684614937784"}
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000997871340189461586455
|
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| 2025-04-17T18:37:27
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.201499
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[
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[] | null | null | null | null | null | null | 5.112712
| 2.296698
| null |
CO_1204559643593052368704694
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[
false,
false,
false
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C10H8
|
C5H4
|
A5B4
|
[
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[
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] | 18
| 2
| 0
|
[
0,
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0
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2074/MD_2517894880300031756422074.json
| null |
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|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000981456724110035520642
|
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| 2025-04-16T15:45:01
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.302241
|
[
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[] | null | null | null | null | null | null | 5.218853
| 2.039093
| null |
CO_1163553984179246964486591
|
11635539841792469644865912827695511721746035142104277274673718971172204333194496217563125992820436868756464272881476954748514387928585470612298919614875541
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[
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[
2.37763609,
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] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
0.4166666666666667,
0.08333333333333333
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[
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6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2154/MD_1179732467118099015232154.json
| null |
{"MD17-index": 85496, "hash": "11797324671180990152321549676987680533882092678902989751015724394685849414031024541228789664328130451537377703578151964168989453453307207760983739941680693", "id": "MD_1179732467118099015232154"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000962258926962165013063
|
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| 2025-04-16T18:10:37
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -4,209.690552
|
[
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[
0.540201515821613,
1.1200511422824604,
0.7068695369015695
]
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[] | null | null | null | null | null | null | 5.198751
| 2.057484
| null |
CO_9731356480818723688978987
|
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[
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[
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[
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[
false,
false,
false
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C2H6O
|
C2H6O
|
A6B2C
|
[
"C",
"H",
"O"
] |
[
0.2222222222222222,
0.6666666666666666,
0.1111111111111111
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[
6,
6,
8,
1,
1,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_ethanol"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7712/MD_4054720728275038164237712.json
| null |
{"MD17-index": 417688, "hash": "4054720728275038164237712820809749695763050489449120860654948156422647456528869182613441333321124588603955853754045851803427891697100377722785322200264521", "id": "MD_4054720728275038164237712"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000942688163635117135522
|
10009426881636351171355227943710165545368834333384063160647252783382864446532994245833359103353193143113852236041232171868014858100047254219521588202305960
| 2025-04-16T18:01:58
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,477.866894
|
[
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1.2091401820137528,
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[] | null | null | null | null | null | null | 6.730539
| 2.201937
| null |
CO_3241995244455640087478210
|
3241995244455640087478210277370885959632010943190707866873498317543353347185786079821104965992612159429517978631175841154803488470643782882638474657934762
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[
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[
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[
1.2865393,
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0.18303626
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[
false,
false,
false
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C10H8
|
C5H4
|
A5B4
|
[
"C",
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[
0.5555555555555556,
0.4444444444444444
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[
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6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_naphthalene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1585/MD_1285717444467311356161585.json
| null |
{"MD17-index": 132266, "hash": "12857174444673113561615856839069280771174345238002550896495382590311029904753549228046457994210061125290375033086789414932632514309422938867813660452436022", "id": "MD_1285717444467311356161585"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000988665831786701693457
|
10009886658317867016934578930219184423981399656849949448100431075644862997770527095836173078521489197579037955082817392243489141044776904676122391949125825
| 2025-04-16T18:52:57
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -13,472.343922
|
[
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3.1131919049201997,
1.1548102998950085,
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[
0.14730653296466792,
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]
] |
[] | null | null | null | null | null | null | 3.439703
| 2.046012
| null |
CO_6434794398176148561507024
|
6434794398176148561507024052818245050333818368727878127467728268278918046703064144823242266415019134191100606651269964674742544687120103199963067482159079
|
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[
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[
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1.80397585,
-0.32599517
],
[
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],
[
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0.16774886
],
[
0.02989967,
-2.48313883,
0.31816853
],
[
3.27947284,
-0.97776621,
0.40940438
]
] |
[
false,
false,
false
] |
C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
0.375,
0.1875
] |
[
6,
6,
6,
8,
6,
6,
6,
6,
8,
8,
1,
1,
1,
1,
1,
1
] | 16
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_salicylic"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0998/MD_8154964139303728285960998.json
| null |
{"MD17-index": 167718, "hash": "815496413930372828596099871513548036662683069717072119852300157616344808373296221719536890771070689895677588337719766633095689299237279013994970858377255", "id": "MD_8154964139303728285960998"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000941567393752020058386
|
10009415673937520200583869018193946584349019920861835865130284762258788347190763119222687079808317198497866670252644600415121009589374236688181735820147595
| 2025-04-16T20:32:45
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,255.232659
|
[
[
0.10383154067201206,
0.5154580399005702,
1.8810178764492824
],
[
0.6014120304688018,
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[
1.7402711537366087,
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1.5429787720351413
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[
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[
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[
0.3680985936288872,
0.12138209785129399,
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],
[
0.040522594311828,
1.940009734590666,
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],
[
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0.25356612079959445,
0.3148288288448593
],
[
-0.695178061466318,
-0.424055007151125,
-0.558943933671445
]
] |
[] | null | null | null | null | null | null | 2.422944
| 1.533521
| null |
CO_8374156434301926422026853
|
8374156434301926422026853586223915296382000681698465128611519571970583511204925923924480686387760482019680877747612763311526414335751129891128863740259397
|
931099649496222721697230164547273582134960553240628010885485138238699571883418793918305023708677492105820035949546222803465370851522560085352106628471845
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-0.15043314,
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1.05344778
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[
-0.51709377,
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],
[
0.2374106,
0.18248947,
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],
[
1.19953282,
0.92950358,
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],
[
-0.80250519,
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2.05895858
],
[
0.82380652,
0.32124891,
1.32378476
],
[
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],
[
-1.5949201,
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-0.5972035
],
[
-0.06917057,
0.03791931,
-2.5557005
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/9776/MD_1001398528113901091129776.json
| null |
{"MD17-index": 870626, "hash": "10013985281139010911297760704063431913431430709174474676588397613917148843603548707463656063082664865904625285339507136797987614787389548280714964851792241", "id": "MD_1001398528113901091129776"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000931506444830747948362
|
10009315064448307479483627610922685271712477642945814217826436882302189657479914497339200444232620858621192650976848736073111676437443952430681786895810457
| 2025-04-16T20:53:47
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,372.61495
|
[
[
-1.2004785461923368,
-2.3145111469007826,
-1.5381663350442554
],
[
4.587469869752525,
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[
1.5270438962032011,
3.856915585868818,
2.3594419493342595
],
[
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0.2942537799467173,
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[
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[
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2.0554791174819753
],
[
1.4361809494241924,
0.5361960453292574,
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],
[
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1.1427193778427567
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[
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[
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1.186840539830215
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[
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[
0.18050497941957222,
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0.8084876146965505
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[
1.5771687387872908,
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[
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],
[
-0.19225024233697902,
0.15795192928951307,
1.0795565729971859
]
] |
[] | null | null | null | null | null | null | 5.415561
| 2.310724
| null |
CO_1125599133537091192901052
|
11255991335370911929010528119033178609589487238275436715967660813454412647049959807703891854606587405014752218700585627478257263713476294214304146360201182
|
1017176605250262266280633966393081791680456793934372273194428405641332913373982245575469136049380911358135551974776451741640181396074072341967053320440505
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.48613379,
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[
0.8721487,
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0.00380197
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[
0.29561659,
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0.61473277
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[
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0.42303179
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[
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[
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[
0.1182733,
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[
3.18067594,
0.27230652,
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[
2.80969805,
0.00086038,
1.27264199
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[
2.61638054,
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[
0.91770229,
1.66355768,
1.23814009
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[
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2.16952096,
0.55289944
],
[
-2.95467522,
0.4980893,
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],
[
-1.98346108,
-1.78293905,
-0.58691864
],
[
0.60791481,
-1.91559588,
-1.23327832
]
] |
[
false,
false,
false
] |
C7H8
|
C7H8
|
A8B7
|
[
"C",
"H"
] |
[
0.4666666666666667,
0.5333333333333333
] |
[
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1
] | 15
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_toluene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0701/MD_1336430911801527116020701.json
| null |
{"MD17-index": 424172, "hash": "13364309118015271160207017304125787611119338676850383927641418188197692187112717664996741332874492292154261195426844396806418836776885754171472147577397107", "id": "MD_1336430911801527116020701"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000909996080761792296021
|
10009099960807617922960213732752736819206238846199153488053671735939520135000055783708980951009841961548916247728928423142966113479267951945548762854211239
| 2025-04-16T21:28:46
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.259376
|
[
[
-0.3426321748669064,
-2.3423062139700317,
-0.9392247235216334
],
[
1.2388507725034286,
0.18940937881962613,
0.005650051041390608
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[
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0.9355514910046173,
0.9543703734681824
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[
0.6176838751062526,
1.1792983109868471,
0.2738938809771964
],
[
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0.23795062742622614
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[
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3.40973720644176,
0.2348812442428139
],
[
0.5807997519941012,
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0.32860973713136876
],
[
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0.21996118290450123,
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],
[
0.710094728948204,
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],
[
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],
[
1.0178789917147995,
0.13879463820255983,
0.3019194731731204
],
[
-0.8450441278193984,
-0.859382142780545,
-0.45637989553064295
]
] |
[] | null | null | null | null | null | null | 3.421521
| 1.452124
| null |
CO_3198351550341580744187752
|
3198351550341580744187752617050798908881814727436263340039580160492796129997818730173637089242496966466505038696703797021816202635922740303405467959839624
|
3489714026893612854620847463182076434178362108316914186521607435145687440517159297402525502370280712919160058120236082650601819354279775421835749457165776
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-170.461,
188.962,
-157.213
],
[
-169.422,
189.703,
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],
[
-168.072,
189.286,
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],
[
-167.704,
188.114,
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[
-168.751,
187.38,
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],
[
-170.085,
187.68,
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[
-171.527,
189.31,
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[
-169.524,
190.631,
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[
-167.427,
190.057,
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[
-166.612,
187.912,
-157.621
],
[
-168.736,
186.483,
-158.801
],
[
-170.875,
187.125,
-158.288
]
] |
[
false,
false,
false
] |
C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/4161/MD_3790618613048483354254161.json
| null |
{"MD17-index": 574989, "hash": "3790618613048483354254161785814980949889632068410136339148801295998069739096290724686504307416196538722162149541383422229226012720864983017703787772644536", "id": "MD_3790618613048483354254161"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000909683639037085152820
|
10009096836390370851528201057272922965004141362295444273346262817694042585186973397948641166085377267228236631970687066171242061602216261088804778937424223
| 2025-04-17T18:26:41
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -7,254.847561
|
[
[
2.231597948846672,
-3.227918598896816,
-0.33355335181535084
],
[
-0.6847791311089397,
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],
[
1.2630770452738809,
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0.8517203576312392
],
[
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0.33470422909844594,
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],
[
-1.0278433027613014,
2.4143665790807356,
0.9800811498928802
],
[
0.5264705897842956,
0.36035931542450694,
0.8054504217271239
],
[
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2.631079532852555
],
[
0.5588635095585475,
2.343513964059306,
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],
[
-0.09953152457947897,
0.8990054165613846,
-0.05093525436111401
]
] |
[] | null | null | null | null | null | null | 3.938368
| 2.426067
| null |
CO_8733961421835906835834640
|
8733961421835906835834640405728591011059779772079899582146501071850228942029549466100210729674828267072682110302124838439153494646281097770640169761847158
|
5022691128223710663938147690598298514317550104686120103758652404382061552554595253149066544035382128777247708184320978286676719696700454623419861004112374
|
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
0.67522323,
0.08088905,
1.19653906
],
[
-0.41074211,
0.79647034,
0.5781787
],
[
-0.84313999,
-0.06659253,
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],
[
-0.61569065,
0.26576277,
-1.77857376
],
[
1.1668008,
-0.98385675,
0.73170456
],
[
1.00742524,
0.44834171,
2.17493359
],
[
-1.27788821,
0.60209663,
1.10415083
],
[
-0.37653753,
1.82613705,
0.40852756
],
[
-1.20720236,
-1.13841707,
-0.39047322
]
] |
[
false,
false,
false
] |
C3H4O2
|
C3H4O2
|
A4B3C2
|
[
"C",
"H",
"O"
] |
[
0.3333333333333333,
0.4444444444444444,
0.2222222222222222
] |
[
6,
6,
6,
8,
8,
1,
1,
1,
1
] | 9
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_malonaldehyde"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/6396/MD_1895046962811296448356396.json
| null |
{"MD17-index": 70264, "hash": "1895046962811296448356396907371036113586385805350876508295958969272591601650709333091447517281321309120984122345454806249005751239989826911726612456977849", "id": "MD_1895046962811296448356396"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000937527080334663321335
|
10009375270803346633213353944433741204833282920219254129416317805784332805522139623813878066686540541125195493191300445855505317029395413269099558688714762
| 2025-04-16T21:23:51
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.584359
|
[
[
0.2677620051673593,
-0.0026428371370660585,
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],
[
0.3188382588363794,
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],
[
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0.9267956499563288
],
[
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],
[
0.2038639161847535,
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],
[
0.38246823316128187,
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],
[
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0.526050214385998,
0.5024455315622888
],
[
-0.5764783957437339,
1.1451108124939173,
1.077185450062518
],
[
1.2824441383944798,
0.45608642979387415,
-0.33290250271244504
],
[
0.7711510802383166,
0.7855146005447301,
0.36971021263293025
],
[
-0.6257341539722726,
0.038038702784075513,
0.11654832070257361
],
[
-0.748866247610095,
0.43635022907584603,
0.2887663254814023
]
] |
[] | null | null | null | null | null | null | 1.674495
| 1.05735
| null |
CO_8340373807975862516825982
|
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[
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[
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[
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[
false,
false,
false
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C6H6
|
CH
|
AB
|
[
"C",
"H"
] |
[
0.5,
0.5
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[
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/4923/MD_3989482415442283505644923.json
| null |
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|
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|
PO_1000934352086549043842046
|
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| 2025-04-16T19:01:02
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -6,306.494803
|
[
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[] | null | null | null | null | null | null | 3.090333
| 1.453389
| null |
CO_5842603219241594963193460
|
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[
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[
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[
false,
false,
false
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C6H6
|
CH
|
AB
|
[
"C",
"H"
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[
0.5,
0.5
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[
6,
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6,
6,
6,
1,
1,
1,
1,
1,
1
] | 12
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_benzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2962/MD_4495705715049991545272962.json
| null |
{"MD17-index": 298737, "hash": "4495705715049991545272962542646640371803016560921865173218079865965416602093476485387990478632831742597530337282074170917935930896965282688968767092254876", "id": "MD_4495705715049991545272962"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000940774706061606345773
|
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| 2025-04-16T16:32:07
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.492473
|
[
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[] | null | null | null | null | null | null | 4.421569
| 2.140655
| null |
CO_1143625719182904132957464
|
11436257191829041329574641872576334972627413270746734978930897687263918255093314497224769018690042997852507957780780416081284586875844505421102450160124107
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[
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[
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[
false,
false,
false
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C10H8
|
C5H4
|
A5B4
|
[
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[
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[
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1,
1,
1,
1,
1,
1,
1,
1
] | 18
| 2
| 0
|
[
0,
0,
0
] |
[
"rmd17_naphthalene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/0171/MD_4287144831122635872390171.json
| null |
{"MD17-index": 68343, "hash": "4287144831122635872390171827862352128497706467615885010269145736845367066727045615918641143457031001127308597197123610645098354625300458689899399311548757", "id": "MD_4287144831122635872390171"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000999639566117896687919
|
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| 2025-04-16T21:43:16
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -15,553.302631
|
[
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[] | null | null | null | null | null | null | 3.497227
| 1.700943
| null |
CO_4383110925755874215575881
|
4383110925755874215575881969594769402143986814764658516158572344452902711726702853941274941954717640252737259423213805022435920855365544707102277825626996
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[
2.1294119,
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1.9261884
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] |
[
false,
false,
false
] |
C12H10N2
|
C6H5N
|
A6B5C
|
[
"C",
"H",
"N"
] |
[
0.5,
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[
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 24
| 3
| 0
|
[
0,
0,
0
] |
[
"rmd17_azobenzene"
] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/5508/MD_3488250024559843817805508.json
| null |
{"MD17-index": 89159, "hash": "3488250024559843817805508967929148222397505286322983617601077343208289596688469206140489144719797459044169154992311210482423659381084236066093783041588999", "id": "MD_3488250024559843817805508"}
|
{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
PO_1000992748146341629517153
|
10009927481463416295171539686714062606537103972403911213163102414098223553684542084438813705666112905834179484329101150675228788396827075738746308280842911
| 2025-04-16T16:06:23
|
DS_8rafgy0ly6bt_0
| 1
|
ORCA 4.0.1
|
DFT-PBE
| -10,478.322753
|
[
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[] | null | null | null | null | null | null | 4.150911
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CO_7396503412881933724421121
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[
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C10H8
|
C5H4
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A5B4
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[
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[
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|
[
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[
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] | null |
data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/1510/MD_7277310430107815138701510.json
| null |
{"MD17-index": 32992, "hash": "727731043010781513870151029022680741823131815850009388817069776170419080209037011326604195548518023770796653575387052572554235524902796488189225407895137", "id": "MD_7277310430107815138701510"}
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{"basis_set": "def2-SVP", "hash": "6344983366226103793702383713040925981824451893480501763393042667712180702288805325794353733115287388111886046353963991809205978647515584634559857121509331", "id": "MD_6344983366226103793702383"}
|
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