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string | configuration_id
string | dataset_name
string | dataset_authors
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string | dataset_elements
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| 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. | [
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| 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. | [
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| 2025-07-01T14:52:09 | 5759982854278133080361122840314064333001731867838915635482545930165620330494851560495797583890312147273601998963140494442165680427834800635965859184070838 | CO_5759982854278133080361122 | QM-22_Tropolone | [
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| 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. | [
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| 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. | [
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| 2025-07-01T14:52:09 | 9995870083565860241857941585727129563662401409468901424717264139991475784677464566204051118564250710419401527668897984880763616326340296265821388915453172 | CO_9995870083565860241857941 | QM-22_Tropolone | [
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| 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. | [
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| 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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| 2025-07-01T14:52:09 | 777198172809028202210482808769912431824435699989039299389729512298574260347655571584784697533373999485113741780167212324849564057714275058394860034776800 | CO_7771981728090282022104828 | QM-22_Tropolone | [
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"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. | [
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| 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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| 2025-07-01T14:52:09 | 4400925143887228615340808717834322637634656155235904910119048483888093886941565972493983646503343541510006019856183198987899649459425312986306525307168000 | CO_4400925143887228615340808 | 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. | [
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| 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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| [
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| 2025-07-01T14:52:09 | 3822831376446220228657009567122935080163486379820747902823756479339727083308954888104483810111239354843927956538465739064932927667178968156353875701647624 | CO_3822831376446220228657009 | QM-22_Tropolone | [
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"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",
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| 2025-07-01T14:52:09 | 781657269610998686909909711743319862526463914037588213703597601396613059581100155143198088703848996371803952330272129171245883013387955859242243084150391 | CO_7816572696109986869099097 | QM-22_Tropolone | [
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| 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. | [
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| 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. | [
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| 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. | [
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| 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. | [
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| 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. | [
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| 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. | [
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| 2025-07-01T14:52:09 | 1243251337661977559777099300371684710915890409956515961386480573770945493239831261502461777733725730978011611528557171376308373115515150294315723494633321 | CO_1243251337661977559777099 | QM-22_Tropolone | [
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| 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. | [
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| 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. | [
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| 2025-07-01T14:52:09 | 12465321034879226193338697903810012686340586689183768346527091448898535557642230939419080558920183639419777973801391665047720284142815398962109507345076299 | CO_1246532103487922619333869 | QM-22_Tropolone | [
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| 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. | [
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| 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. | [
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"QM-22_Tropolone_554"
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| [
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| 2025-07-01T14:52:09 | 3220492900164078066731530021785758797924772467133094456592882771600165562598299368093131035639669603466833425328435815912862381577125872082359191546953287 | CO_3220492900164078066731530 | 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. | [
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| 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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| 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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| 0 | 1382354652802606584109519649089816117399964515183930154466144649813836463264732380274396609667810666727877544740853883834374349348450575459433700758607442 | 1 | Gaussian 16 | B3LYP | null | [[1.7586141256676018, 1.6520830292762532, 0.21411120295134328], [1.2975844409611885, -1.4750882743508187, 0.05927421673519705], [-2.313525078261106, 0.24662023376594516, -2.2128149598643994], [-4.076787758793687, -0.9967910595154219, -1.7665896882733356], [4.467456629100195, -1.9015469033523018, 3.8059991534952156], [2.198031115575886, 3.8866186702796712, -0.0482081878973256], [-3.6910091270674834, 1.3796437756241777, -0.4732784210873658], [-0.9542650100315947, 2.0012028693736537, -0.9686631888169293], [4.581824448516133, 0.7596427705075435, -1.00193326622447], [-0.7454914176442432, -1.4386865930574675, 0.34372052305289974], [-0.6800311262380614, -0.8973767772093959, 0.0762589254951828], [-0.9252578219858545, -0.4951790794612015, -0.021319589015713278], [-0.537170339447288, 1.4780810386554848, 0.1610024920602949], [-2.345082800834534, -5.411915450937636, 3.345437409599326], [1.9652485600639893, 1.212882012049749, -1.513289727992337]] | null | null | null | null | null | -11,441.286599 | null | 6.78087 | 3.258912 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 11127078587968996334276914527127734810803449808043588053437852770956632314613603577707578753265183594670294910643459651573097877696880685204318719868734377 | PO_1112707858796899633427691 | null | null | null | [
"QM-22_Tropolone_591"
]
| [
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| 2025-07-01T14:52:09 | 11917436993779615363373315051561023433673232339988915568753398746361356568988039354838065211213825131656215729726780749060873794310607903646925676281984141 | CO_1191743699377961536337331 | 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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C7H6O2 | C7H6O2 | A7B6C2 | [
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| [
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| 0 | 7266021587840449920976154007334170704774226072982929929849729449017600881708984693565289702742507538614707806479584028566567659726518997069781721272822999 | 1 | Gaussian 16 | B3LYP | null | [[-0.7619516213199061, 0.38287842714230075, -0.0919529403711975], [-1.7923367172655391, 1.1330029730313964, -0.27126683052241257], [5.875274555283248, 4.102611920886526, -0.16942028444300658], [-4.237394300937385, -2.0523729683353906, 0.14856349403110763], [-5.22590640765124, -1.9130757307939876, 1.7449409980282429], [3.0405611160265757, 3.682987284601368, -0.5836867413373369], [-1.0066846652236308, -4.3411743167393935, -1.1923080430068476], [1.6854045287508843, 1.1956247663341835, 0.4108674582596494], [2.7341678714746553, 0.45591318903091044, -1.6429350435408567], [-0.8833231262735675, -1.5085743244401397, 0.06949692367278461], [1.0311975646056626, -0.271847899880535, 0.3312198185432039], [-1.401498154137632, 0.36277239890992286, -0.22167538902035303], [-2.1062272991992512, 1.3959599975119872, 0.4430062501911998], [1.707911967516388, -3.9356136158034816, 1.1447837686018254], [1.3431495346100635, 1.3109490361980045, -0.12080586221566618]] | null | null | null | null | null | -11,440.814628 | null | 7.167913 | 3.245136 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T14:52:12 | 221617883025898666752647856267000384856968338618815307006683754075588976869411342991102136064312613441817437998319771098286588254475368376927974461836409 | PO_2216178830258986667526478 | null | null | null | [
"QM-22_Tropolone_535"
]
| [
"DS_59dh6cfjgbql_0"
]
| 2025-07-01T14:52:09 | 957014795960071835373480946147667172121405057312032830426505252220721532594936694985064246816857635152762894101968061126912048218138870326500094997351435 | CO_9570147959600718353734809 | 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 | [
[
0,
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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 | 2379836266674712686147889274952550966050667157771819261924170896106882200248956226623569840909766150546217779315533619913555470508688289957470740587758898 | DS_59dh6cfjgbql_0 | QM-22_Tropolone__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_59dh6cfjgbql_0 |
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