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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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[
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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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[
"rmd17_azobenzene"
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/2740/MD_1101375367332238743402740.json
| null |
{"MD17-index": 42169, "hash": "11013753673322387434027404377592894682969275961852414269761583482664161705628334812131646487598063610728403522214955874708758302228450592671793146993948040", "id": "MD_1101375367332238743402740"}
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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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[
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CO_1198227471058937445006036
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C6H6
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CH
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AB
|
[
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[
0.5,
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[
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| 2
| 0
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[
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[
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data/MD/2383/MD_6344983366226103793702383.json
|
data/MD/7861/MD_8860078435029368513607861.json
| null |
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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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CO_3973924260865850688561767
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[
false,
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false
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C7H8
|
C7H8
|
A8B7
|
[
"C",
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[
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[
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1,
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] | 15
| 2
| 0
|
[
0,
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0
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[
"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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[] | null | null | null | null | null | null | 4.717907
| 2.079749
| null |
CO_9987652927155726810386386
|
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[
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[
false,
false,
false
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C7H6O3
|
C7H6O3
|
A7B6C3
|
[
"C",
"H",
"O"
] |
[
0.4375,
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[
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6,
6,
8,
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1,
1,
1,
1,
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] | 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"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Christensen, A. S., and Lilienfeld, O. A. rMD17. ColabFit, 2023. https://doi.org/10.60732/682fe04a
Cite this dataset
Christensen, A. S., and Lilienfeld, O. A. rMD17. ColabFit, 2023. https://doi.org/10.60732/682fe04aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
rMD17
Description
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.
Dataset authors
Anders S. Christensen, O. Anatole von Lilienfeld
Publication
https://doi.org/10.1088/2632-2153/abba6f
Original data link
https://doi.org/10.6084/m9.figshare.12672038.v3
License
CC0-1.0
Number of unique molecular configurations
999906
Number of atoms
15598381
Elements included
C, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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