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MD_1068291463854499856890543
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MD_1068291463854499856890543
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MD_1068291463854499856890543
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MD_1068291463854499856890543
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MD_1068291463854499856890543
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MD_1068291463854499856890543
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CO_7657767207862000167213341
|
QM-22_Tropolone
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H",
"O"
] | 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 |
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2025
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Apache-2.0
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{'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
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DS_59dh6cfjgbql_0
|
QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0
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C7H6O2
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C7H6O2
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| 1 |
Gaussian 16
|
B3LYP
| null |
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| null | null | null | null | null | -11,430.715209 | null | 13.806391 | 6.806233 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T14:52:15 |
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|
PO_9708969112374270829127792
| null | null | null |
[
"QM-22_Tropolone_6758"
] |
[
"DS_59dh6cfjgbql_0"
] | 2025-07-01T14:52:12 |
4690340463588960798228129840589043801049109707800473119086026074708140635867706065611376261381807477139717302698052370450362782584804043195723270401982479
|
CO_4690340463588960798228129
|
QM-22_Tropolone
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H",
"O"
] | 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 |
[
[
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[
0
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2025
|
[
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Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
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|
DS_59dh6cfjgbql_0
|
QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0
|
C7H6O2
|
C7H6O2
|
A7B6C2
|
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[
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[
0.4666666666666667,
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[
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| 1 |
Gaussian 16
|
B3LYP
| null |
[[-3.008129218312609, -9.51703162649147, -2.8946612850707547], [6.691023943193215, -1.3403418897469233, 1.0510670513294245], [5.457285140731567, 5.559332232872626, 1.4677863408239706], [-2.470501222468216, -4.888330821615653, -1.8347342115816405], [-13.764581785679223, 7.299480694248036, 0.46259805775267293], [8.614445793885807, 10.434982372743766, 5.020490676244897], [-4.431677154818639, -8.811844825032743, -0.30602814787557747], [3.2245132766293514, -1.8956436500503147, 3.3438278988993946], [1.9271088129029799, 3.1430504379446123, 0.8171686369616641], [-3.365538295624995, -0.454900174309228, -3.0301532896474623], [4.028523006622562, 1.662984507499435, -1.1907139589270428], [1.5679308164826815, -2.9558895403553898, -2.329260230790793], [-2.7491779728583667, 1.1912024685644025, 0.5098857906490789], [0.021962364854344284, -1.8205108678244135, -1.3517473042275918], [-1.7435731710436364, 2.390524481522392, 0.26475165462204864]]
| null | null | null | null | null | -11,429.007219 | null | 15.587178 | 6.740387 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T14:52:15 |
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|
PO_1115883210370945256303612
| null | null | null |
[
"QM-22_Tropolone_6767"
] |
[
"DS_59dh6cfjgbql_0"
] | 2025-07-01T14:52:12 |
8710482630686401662748603688197773911629586042201538920530242458118713705980785868880050631910462055576524049305134252352130131164403336377495095455548878
|
CO_8710482630686401662748603
|
QM-22_Tropolone
|
[
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
] |
The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H",
"O"
] | 3 | 6,768 | 6,768 | 101,520 | 0 | 6,768 | 0 | 0 | 0 | 6,768 | -11,442.70599 | 3.160005 | 0 | 2025-07-01T10:52:55 |
[
[
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0
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] |
[
0
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2025
|
[
0.4666666666666667,
0.4,
0.13333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/5.0011973', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898
|
DS_59dh6cfjgbql_0
|
QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0
|
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