Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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"QM-22_Ethanol_226"
]
| [
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| 2025-07-01T18:30:24 | 1211575761871522872038836086095785444332661370908270349393321518300551830775861075178500309564676185692247490788299265809871060703109689347546363975682590 | CO_1211575761871522872038836 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 7052637375127462758046997069459696257466099406917176887025118707651844666140809434531185523106058788902986023309363851684661279836734664542383754857333598 | 1 | Gaussian 16 | B3LYP | null | [[-2.4157521476369808, -1.6914723326675611, -0.6040910175588395], [-0.03465847321898396, 1.2492065602424645, -0.8232827207387224], [2.133177604561372, 0.4932661785654356, 0.9437954771719727], [-0.2202509977619467, -0.5193783042339817, 0.11658411050753772], [0.5514708163051506, 0.8984309295847507, 0.7639005176626352], [0.056543704972692524, 0.6167357038563887, 0.49563673585830675], [-0.07711253180888478, 0.1259634955448414, -0.11616244955739578], [0.4965006265854268, -0.7207522611670129, -0.01283494794578397], [-0.4893632436732681, -0.45148574905442, -0.7632525996172952]] | null | null | null | null | null | -4,217.367186 | null | 3.010293 | 1.293137 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 7431140658328519936856147341698173502236729667430516130855372356120688461902878760866508063454157044713258017928059165228337646835378766244033860164235716 | PO_7431140658328519936856147 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 2447146003644674735431527539834449822390557622049126856364167458046457007739380471624469712938310976979746291778772984028696830827429210885699888249519148 | CO_2447146003644674735431527 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 4500158311667519837086809211041668321082399992875398014368346316723822319862044293945225104378110166200847754914418154259626582871212686064573627764348695 | 1 | Gaussian 16 | B3LYP | null | [[-0.3865551049392702, -0.8415735500028062, -0.2573520191677285], [-0.2704646462758011, -1.467848047304479, 0.06416445531550176], [-0.19220540237079856, 0.35089904361873087, 1.5716486319333232], [-0.35781531164240055, 0.8415889766229334, -0.1109225409208758], [0.9363958417176526, -0.4467497766753868, -0.5323418073474918], [-0.13102856915325375, 0.5321978255596386, 0.3001300367802993], [-0.24916562608692397, 1.121751824751999, -0.4356580368039701], [0.6190239858419151, -0.25017864080860647, -0.051992852035184986], [0.031130919416576978, 0.1600717526459572, -0.5482672215254137]] | null | null | null | null | null | -4,217.47272 | null | 1.621774 | 1.028856 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 7517153830649434874045713444317534994909455284933356656718429205326216721776593932050839318371569586174337177970489938583405082644068344122094701619102521 | PO_7517153830649434874045713 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 9242978827078366837413085317586281124381092413972025240965475820161234315422399693652338875600890031494131328783024440578871405351445706484044422999901204 | CO_9242978827078366837413085 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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"
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
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| 0 | 8459724929242912842325561924088306477052315113459947901470918986929294214214005786036913183152503065433167073276150306931990918105318076575107769162506482 | 1 | Gaussian 16 | B3LYP | null | [[1.8228659984971574, -0.7971911638970125, 0.15656990987709546], [-0.5432998498444732, 1.5853731816397725, 1.5399983496391325], [-1.038190965729968, 0.6910148797685879, 0.05966502444508469], [-0.30138987742401613, -0.11837874064899549, -0.12295530462004828], [-0.8536217403221058, -0.3379149716783845, -0.19576380941345983], [0.24678992658734378, -0.6210911529389525, -0.6887317399897707], [0.26936935624677383, -0.010556950373675678, -0.4778498428517095], [0.25769140481052566, -0.15404508638295286, -0.010870624982927608], [0.13979603159218068, -0.23747739023725775, -0.2594500395050201]] | null | null | null | null | null | -4,217.575011 | null | 2.276 | 0.999177 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 9415605485861236054678043367009385187817429208702880629693805109151865100913302283025539833628440579670332295863004509469169995329101272768242503721075596 | PO_9415605485861236054678043 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 418962810699536780502146998773557618595978909745887831058512542190443801503367056495847561066428895080877171190788355591912055485765838018486866466984334 | CO_4189628106995367805021469 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
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| 0 | 3100003619990062971325443371098527292997811271282437447525016364867911929339920811981548349049302638432645945374934717566649589840829471829666623012471424 | 1 | Gaussian 16 | B3LYP | null | [[1.9438518379476404, 0.3767026368847341, 2.0001744280318436], [-0.6654889656648734, -0.6244078762662884, -1.0078416617331665], [-0.17926246808412455, 1.2117044467133768, 0.34704238858694486], [-0.5112073377733043, -0.41838536446827773, -0.4701211061680103], [0.10153287147015405, -0.06420045076246508, -0.6803602274674404], [0.18618387831450328, -0.45855114107265216, -0.3497471893159041], [0.13930752195482113, -0.5508537515000649, 0.8181713672699285], [-0.7744368992094748, 1.0071526060341538, -0.20956549222054482], [-0.23997136049114604, -0.47938736265771487, -0.4482153055874655]] | null | null | null | null | null | -4,217.431781 | null | 2.814456 | 1.170822 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 6305164165552572441664005709238378018256117180311511060396865615582316805528187520539991791782275730562862522291415980245266030388761157542604695138325178 | PO_6305164165552572441664005 | null | null | null | [
"QM-22_Ethanol_172"
]
| [
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| 2025-07-01T18:30:24 | 7355798257419493122074669284950391931402722321697594024630009031101610963192869320799487021425611375996282923703887288930758348584505301822180294858145531 | CO_7355798257419493122074669 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 8510936123116570035102876864709144029104177567945725473470886438130488202592832862424626961585522146758905224037752493207966189998917419107370542795108219 | 1 | Gaussian 16 | B3LYP | null | [[-1.9326675383554608, 0.26999156325856866, 0.9744276025377719], [-0.2519989819836094, -1.1612542566909063, -0.6337306970297926], [-0.016912717866059086, 0.7041943555638782, -1.0353216143863193], [0.9952483975027077, 0.20862961059949808, -0.7490806779271587], [1.0586878016722336, 0.08777746852345046, 0.3652252315101388], [-0.05756186190108403, 0.10919475946663565, 1.2353328865414528], [-0.22116116834944818, 0.1614601484574002, -0.9094095409085684], [0.5812801885975022, -0.17384772441949697, -0.0014758133254967945], [-0.1544976005733491, -0.2065161636420793, 0.7545879813125492]] | null | null | null | null | null | -4,217.419205 | null | 2.181194 | 1.195764 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 2861638303412907186347775875736787189785113353800482274170871757488777710944903389995443523958025915220959108689298790612988158880124953311542393129417503 | PO_2861638303412907186347775 | null | null | null | [
"QM-22_Ethanol_481"
]
| [
"DS_y315cvty4fgf_0"
]
| 2025-07-01T18:30:24 | 6036930716634498666222544085344039901509214194453501595170223016546216860950869404606431198786292356566913087240891944949269938845038976158935940860376821 | CO_6036930716634498666222544 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 3 | 9 | [
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| 0 | 8564089259747052648740195962720894183107763463085791534595822528618379338849519457860134490561371579874171117631562292429279732213421753760918931310790893 | 1 | Gaussian 16 | B3LYP | null | [[-2.1840648821541113, -1.987699434555693, 0.544338575599701], [2.2367827853352726, 0.9941685340938076, -1.1251662500068071], [0.4552087067117709, 0.7824433150554626, -0.18558224012954466], [1.0147682141702543, 0.06103799363640052, -1.0394405219602667], [0.7219041154698398, 0.3799987913852339, 1.216203877583794], [-0.4817322089170408, -0.12541327942697325, -0.3249617529782924], [-0.10102893521266733, -0.22503839220807043, 0.9579828254822363], [-0.6657460760003259, -0.02520195508104457, 0.11270174444220643], [-0.9957780447937398, 0.1462289321851998, -0.15529464261325154]] | null | null | null | null | null | -4,217.319219 | null | 3.002897 | 1.424123 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 2483941718165494061926648917039813121010039869115304105978963881102788751911410257212498482726907838693439300637804297380356884539737075861806624557565189 | PO_2483941718165494061926648 | null | null | null | [
"QM-22_Ethanol_100"
]
| [
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]
| 2025-07-01T18:30:23 | 7072171657043053115218868575578950512761231200136318857217647922682453397506739493267902656425798573414174523114501642607597261049189616588919826934056380 | CO_7072171657043053115218868 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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1,
1,
1
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| [
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| [
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| 3 | 9 | [
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| 0 | 766571484521168429206157329255977056652959319386026078666964380877448332410637737569705231253359394943426918826189802487236608382358085946744595312853500 | 1 | Gaussian 16 | B3LYP | null | [[2.327604440230479, -0.4841387616568753, -1.4003822952817684], [-1.5889830107495244, -0.5257854937934555, 1.2177722506300535], [-0.23150728824805292, 1.1674968956356906, 1.0827687556907055], [-0.5627373912046749, -0.2471910187106495, 0.9048946834180241], [-0.12233823981496249, -0.32549140026932444, -0.6968512843833576], [0.3285870087081713, 1.211725015540213, 0.0988434973613219], [-0.14306133285242623, -0.12846260800543877, -0.33430514256863275], [0.7635765586399652, -0.40352438707912874, -0.27059834365023633], [-0.7734187422810832, -0.2634815295649138, -0.6005737481698507]] | null | null | null | null | null | -4,217.386004 | null | 2.759203 | 1.319434 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 2755640125588114144797159815484419308750563238670227178192683962570715901204621917251596349136493904646412931779311114330669018603583704025556582585515777 | PO_2755640125588114144797159 | null | null | null | [
"QM-22_Ethanol_175"
]
| [
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]
| 2025-07-01T18:30:24 | 2772164923933801215789142599154872205339699327111863746732904303831265975201114926691275628002984609790372453783118277700188740219445146826356192943897898 | CO_2772164923933801215789142 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 1241561416481392363452258398742791529539344088657633303560496126289163228022486709531816506010769913638794957108180102823773658061187543674982383914253118 | 1 | Gaussian 16 | B3LYP | null | [[-1.1936758699914543, -0.678606734979655, -0.9223370485751152], [1.9908413228549213, -0.14936053607101007, -1.4141942625022716], [-0.08489783276638355, 1.0829950127859038, 0.7712847264968282], [0.5022136182391792, 0.20795083931390373, 0.43691787744768684], [0.43186308825269265, 0.12853459889936542, 0.38163401311871115], [-0.6473986824624423, -0.5649331134694384, -0.4349535544848306], [0.0436933304067814, -0.5231475417517139, 1.085031326642687], [-1.4541800618718295, 0.9251704044718007, 0.34072775874823386], [0.4123792670321096, -0.4297702101221101, -0.24341149677949916]] | null | null | null | null | null | -4,217.360908 | null | 2.44657 | 1.254396 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 4238266700548352228655971368939600130425677434590135067515144909273466322200008839321182679123223410295180596213618639477888443063509086777633831810967008 | PO_4238266700548352228655971 | null | null | null | [
"QM-22_Ethanol_570"
]
| [
"DS_y315cvty4fgf_0"
]
| 2025-07-01T18:30:24 | 12112078809227363572675696442702103231327290217755850910163165026014084437744375457096975638297770695454011429026978388213479087305077183169016167095042568 | CO_1211207880922736357267569 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
0,
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0
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 6236447134747239618645370069530359252757465802865647275873661879335703869462426719132746167017213523876445100132258916598349791213807407757478486102218763 | 1 | Gaussian 16 | B3LYP | null | [[-0.5474907483123475, 2.091458881530865, 1.4091908953743677], [-0.03087895128783363, -0.3704188602862773, -0.6121128600249544], [1.16890586027397, -2.14334374722516, -0.8315719579537076], [-0.6596474188433947, -0.31421968316309107, -0.7228914191579768], [-0.8960809411187158, -0.603715636469079, 0.07617150798112898], [0.04432067962528526, 0.3221181126681889, 0.2205595301644896], [0.4372212676435208, 0.49041225384191395, -0.05359722052840797], [0.22007102052713004, 0.19804694919227717, 0.07502993809172032], [0.26534815060029826, 0.33006282203366816, 0.4403374449092039]] | null | null | null | null | null | -4,217.441052 | null | 2.580652 | 1.106149 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 9319632412121552978556320189570969268163378020494463843685201426898811864455078940235135792181926190120503185012511155519235477859352237209864559378596608 | PO_9319632412121552978556320 | null | null | null | [
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| 2025-07-01T18:30:23 | 7713460957281985840787360867885688056306373107773504586975688999395156768318948963469103903015573934350508290830482256723313843095153004941237341399079983 | CO_7713460957281985840787360 | QM-22_Ethanol | [
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| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| 0 | 7476567051527821825763907104022900524212037402149329582815619312190332558963437011359583194887642257062306195142764438231254397424897975231466091975802823 | 1 | Gaussian 16 | B3LYP | null | [[0.5071398522664472, -0.41377794725697065, -0.3947672090536199], [-1.4092320330280403, 0.18617359390108518, -1.5325112966707586], [-0.4189150117593097, 1.4567768762598987, -1.0950740563454577], [0.45763068607173246, -0.3257176573645225, 0.3692772903968687], [0.2896707883340956, 0.5039156886598741, 0.9693728133427778], [-0.43033071065339634, -0.32060630389572875, 1.346296565116001], [0.2715599363048283, 0.46468065146983745, -0.5002801485165772], [0.6251534962391003, -0.8811068351819678, 0.16064253759066155], [0.10687048203414592, -0.6697878504736375, 0.6761333335526029]] | null | null | null | null | null | -4,217.409066 | null | 2.09026 | 1.195685 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 10110890401462247023381413288051195814328045974479027541268618984471164712743413469847014485781538151049618440560431107420193988773677226261048037356912742 | PO_1011089040146224702338141 | null | null | null | [
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| 2025-07-01T18:30:24 | 1439335714765342649891730411884310483067527061548581183645907309034263561349537998975856305883177938291299051393171279866762603505175664641292672410209825 | CO_1439335714765342649891730 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 11540227466216019898420375099818331917373038009659182291861355128931940508990943348967049203080285036136093520812034603250487195346751488110057649072908035 | 1 | Gaussian 16 | B3LYP | null | [[0.12809751132909633, 0.9418568652426617, 0.9240134079622649], [-0.8724987811510213, 0.32270432423302037, 1.816283973909576], [-0.342779499225144, -0.14454228838463204, -0.6688056889922094], [0.09039999394506498, -0.28269281382991734, -0.5204221721959185], [-0.7916324384445315, -0.5152593966600342, -0.4834291371310267], [0.6418450992166704, 0.5413355268816169, 0.5028718206979373], [-0.0031470305059374155, -0.1970030812303404, -1.2819727013925186], [0.927458686457327, -0.40356552473280116, -0.2624890836700675], [0.2221998941046759, -0.2621805512675246, -0.025289372595098385]] | null | null | null | null | null | -4,217.423742 | null | 2.040657 | 1.050787 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 6264216945042807142290627808242055661237783788371510403041095353101873443225252924310458922345578858984604609709859128782091838602473011214347811679049812 | PO_6264216945042807142290627 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 4769272446274202299638202630528074231361130499957780055830096439937734789102674593568630710033998901804141911871960509856922528847005526230176539123969587 | CO_4769272446274202299638202 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 11146098190545709673677313210318086223250605766837193601381084705822626063042874032542150890227119393256557669141154000946004248398528114033033067628797647 | 1 | Gaussian 16 | B3LYP | null | [[0.8906250598004157, -0.702137472880259, 0.6302339964676399], [-1.1554435631096822, 1.7946095726309386, 1.6606653722736544], [0.13701923996929474, -0.3671998388864133, -0.38846286362832705], [-0.711876812387196, -0.3223135165231327, -0.337107645225064], [-0.4105692102705246, 0.06745032540258347, -0.17316895313390263], [0.681707485625211, -0.48951236766783046, 0.15046096830674638], [0.02247658552524909, 0.08271239491503811, -1.348446007520383], [0.7219143998832578, -0.438100584990768, -0.38418968985310803], [-0.17588403827628002, 0.37454291006693385, 0.1896394412229836]] | null | null | null | null | null | -4,217.397314 | null | 2.704345 | 1.049119 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 7468978391012672045691165013090203301764996943844512252617926908854229974248811322766530962988665191265028358049408187828919647213164506095177974592509444 | PO_7468978391012672045691165 | null | null | null | [
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| 2025-07-01T18:30:24 | 11195160504634627669599286762490754077840422645856625602308988127972968593178427599050530004932683343379503259215850841934133446605112894469967621382816292 | CO_1119516050463462766959928 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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"O"
]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 2025-07-01T18:30:24 | 154342588248390448557168830881398638399194820175486543845849185624034105080883233455319042962435693021501047180288411972716682518985008769078383379004081 | CO_1543425882483904485571688 | QM-22_Ethanol | [
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"Chen Qu",
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"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| [
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| 0 | 11115148882641834905781601343078343862369688346408863328764097375714343760105310974767838409124464770585020618822250442444380711209028550493025537924764231 | 1 | Gaussian 16 | B3LYP | null | [[0.6826896471066392, -1.005147145417625, -0.24730414725824856], [0.2670965008813746, 0.33432571139546896, -0.038602545764823824], [-0.12763471272528204, 1.5887773224811623, -0.40152921087601817], [0.6281616871638934, -0.28821554383543496, 1.1376103902427033], [0.005250193049938074, 0.15514551861868917, -0.5159227413255013], [-0.041867847025069335, -0.577840052309149, -0.5374171653693223], [0.2561847382447746, -0.2794275125696718, 0.4207507795544398], [-0.8718302942788452, 0.5512291325898253, 0.06994429565647177], [-0.7980293435905873, -0.4796547574065855, 0.1127737353361331]] | null | null | null | null | null | -4,217.565957 | null | 1.643694 | 0.945722 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 9661478981952734443210168777287541618568258851264423676315072766610086038457701966837881059033237731156324527027696762303200068435898339814356385475395921 | PO_9661478981952734443210168 | null | null | null | [
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| [
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| 2025-07-01T18:30:23 | 12094973486211048669611364555789772132527984746409233726639457556118775661764424621918331841212961210983824913363331194862394415321341450352965502045465116 | CO_1209497348621104866961136 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 3 | 9 | [
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| 0 | 10907836900746387626206286277027546026019887795749704119073205654309012679805839987223987526257737570142208264649453148444440380449684933016883598459649346 | 1 | Gaussian 16 | B3LYP | null | [[0.7017672339972075, 0.9219153876249733, -0.2163789161100335], [0.693148895552843, 0.7413467990367505, -1.2418274936149805], [-0.8621732300792527, 0.8410541871251923, -0.5167094989519858], [0.6269069887268857, -0.9206761158080927, 0.8197345981094791], [-0.20036608441805784, -0.3479679857945735, 0.03241132888712995], [-0.4271733957340409, -0.5342392816231306, -0.2848885360946809], [-0.010263844591259938, -0.7166127847662292, 1.1568936654016337], [-0.6409863506962593, 0.18140676828179764, 0.10277214328703463], [0.11749428109503922, -0.16458146792979236, 0.14787443833209518]] | null | null | null | null | null | -4,217.489691 | null | 1.603804 | 0.98948 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 7355973802407746449633447799069491486982797177887309003500708272965539797225816422222788411948034993392822625430304942448206932505708143240345722808305619 | PO_7355973802407746449633447 | null | null | null | [
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| [
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| 2025-07-01T18:30:23 | 8246771686798017373360676479391767598961661535961746943013925016026381282609286220544286431466957331427940332381411565334664102686832075783386603228053391 | CO_8246771686798017373360676 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 5669118913627353075928323907095542465860220407485581451801026416012066420027050273890524824261989995033293661799629440351915264897536184318641178735355106 | 1 | Gaussian 16 | B3LYP | null | [[0.054965047513014766, -1.2676979355682012, 0.38730586711879117], [0.9413889244321383, 1.226344309214037, -1.2770978894323413], [-0.6964347656399246, -0.5426107941454608, -0.620093564837397], [0.4540671368223622, 0.19794924726480526, 0.6548703088106891], [-0.5715717023308196, 0.045817061777618254, -0.668872537679427], [0.2631987081959161, -0.33670655310175823, 0.03216964517180469], [0.2309519299234757, -0.724716902539689, 1.1990186227621553], [-0.5221859490971219, 0.6850756310196375, 0.10707617030250786], [-0.1544204674727134, 0.7155792012177107, 0.1859833322528504]] | null | null | null | null | null | -4,217.450582 | null | 2.005271 | 1.064976 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 3531659496507600938107084083791358246225242216451749998892204240391521076598402176251172935444319596072911570297789261739967745592427639671668595686201049 | PO_3531659496507600938107084 | null | null | null | [
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]
| [
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| 2025-07-01T18:30:23 | 8515917651779064269571806625443795290445038143206299441600626205885277615903104695591785971746578301022955064056496267667231721640587920436292638335515256 | CO_8515917651779064269571806 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 3175989878661789493522558361293276609095270735229141526156580690423445610631311885235388977729045963178656129104127360650157575741034730068999804378069269 | 1 | Gaussian 16 | B3LYP | null | [[-3.002966442776725, 1.0990129866845886, 0.7502325322299855], [1.301075999316632, -0.41540802678373884, 0.6008051474717577], [0.8646260626794688, -1.5908084941312366, -0.8776666988936147], [0.352189737502702, -0.11546310944496524, -0.5724407352646487], [0.591415478021036, 0.34387993146088025, 0.3373698977672255], [0.16521910156171432, -0.3217890114388098, -0.7503713718111298], [-0.09566047140842115, -0.32097140057207113, 0.14673286844268651], [-0.37140616397441456, 0.7415010652380218, -0.138865292177843], [0.1945091109764521, 0.5808945230943238, 0.5047847215937034]] | null | null | null | null | null | -4,217.432259 | null | 3.284583 | 1.229646 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 11991079184634505957932785977173584086484758304433971985849964859790882607901247160301214960903118028837146676064698551054333230034036101665057153564991583 | PO_1199107918463450595793278 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 522467630368801293512648657552872454853786662917139764672169476429534601754219256434754635978665033445091993760408752496812664852897668730846419445658774 | CO_5224676303688012935126486 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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"O"
]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 5595992479641455138652657964826918560679999564156096027511467195261025981915760103377184879059183895819190254802738950180234620398544531713083627580299377 | 1 | Gaussian 16 | B3LYP | null | [[-0.6255905838093695, 0.33078273097293487, -0.6604033232296248], [-0.14061878466562835, 0.8084628810032458, -0.1342990126202083], [0.37200780215937324, -0.7150135584797153, 0.4218512117901761], [-0.05495990530630571, 0.044017289429451434, 0.09283739992515376], [-0.8501250397599532, 0.036309121572588386, 0.8086685692716077], [0.0889910293067858, -0.5322029677663476, 0.21975220371116908], [0.7871278653674053, -0.08736609198672662, -0.06373250995194171], [-0.1890737984849883, 0.5107393969627809, 0.09287853757882614], [0.6116500614211402, -0.39657726581520486, -0.7783449763083512]] | null | null | null | null | null | -4,217.36946 | null | 1.173872 | 0.777289 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 3347058868226293701705796240786640323153772526484933178192317017849856943764769693946571077125872883870369171991025426623994481070824638404391408970147872 | PO_3347058868226293701705796 | null | null | null | [
"QM-22_Ethanol_418"
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| [
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| 2025-07-01T18:30:24 | 10544203008357742363146502995000755168476950251977407956327298996202000499853622159180204347028355046179668506725196023103196925255057210841393196559820370 | CO_1054420300835774236314650 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 12080622169647170738285473261287796442663815671462693304396546952809252736507944707706734267839305254363256330435878422899803095048100686015788016038164706 | 1 | Gaussian 16 | B3LYP | null | [[-0.7023380189419118, -1.1354815166651573, -1.6698596378694324], [-0.03391799545288103, 0.2853101970448228, -0.7634994255393295], [0.344815813081927, 1.7879452727360121, -0.05201856306873023], [0.019617518595018365, -0.21414719839830665, 0.6648153365859881], [0.936344419650562, -0.07489624071728505, 0.5690468788366769], [-6.582024587581523E-4, -0.5467656971663717, 0.20299889425309045], [-0.0034915583554436355, -0.352189737502702, 0.12157205101531435], [0.05778811899628215, 0.496202378596302, 0.2998112199643384], [-0.6192965227974946, -0.24574605862540702, 0.6268195712128319]] | null | null | null | null | null | -4,217.417096 | null | 2.137996 | 1.002846 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 10506372360301491454523098764101377374305351791080315178492077260092291423877661981586012612851251670742868958171906233797289321548985608710984043055632570 | PO_1050637236030149145452309 | null | null | null | [
"QM-22_Ethanol_601"
]
| [
"DS_y315cvty4fgf_0"
]
| 2025-07-01T18:30:24 | 13173801051455204847524598304131908136681706299488636381361249811884733143259997723755663782866159003714495359480420216673253678916605486517627772209597838 | CO_1317380105145520484752459 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 3 | 9 | [
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| 0 | 2771736497331919597103317227052010679972638149501360281293906164730039474111262347396545435986319060233052948361843102516310096905379654247566722282632649 | 1 | Gaussian 16 | B3LYP | null | [[-2.2150929574365077, 0.2871048271862806, 0.2897582058481494], [0.6916576556072189, 0.9890417540048867, -1.1258295946722743], [-0.29558946825620985, 0.19053418519035792, -0.29539406440126603], [0.8508398064925109, -0.19418515195378205, 0.1264674318023281], [0.17294783824541357, -0.06801596814057875, 0.026112125668546073], [-0.22182965522162446, -0.7287021127392012, 0.6402253041033202], [0.10526097133421389, 0.2332813495626745, -0.345777405736519], [0.4821178744202194, -0.35894145491168206, 0.4262375141129941], [0.4298422010160367, -0.34999915744464744, 0.25858614877790004]] | null | null | null | null | null | -4,217.438819 | null | 2.252338 | 0.911704 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 8916625177674460135265556317515903779910701520905456560710944980866486702061239877739686495852604970109286114219661637128842681176456939858842147758117475 | PO_8916625177674460135265556 | null | null | null | [
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]
| [
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]
| 2025-07-01T18:30:24 | 3432675756391452787414316956048737391268426400798974379713746522048142733280322221174895335074651736613770427782657464256073011906763141174786659524317594 | CO_3432675756391452787414316 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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1,
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1
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| [
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| [
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| 3 | 9 | [
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| 0 | 7934892307492574813865410447727492240105399473488238998514459597290703325735898651473420987138682866585318265537571465810116529365968898785725809466670583 | 1 | Gaussian 16 | B3LYP | null | [[0.778427251615696, -1.2172426033390216, 0.19654028262652606], [-0.5563713392988734, 0.41189589960145895, 0.765592303669912], [-0.38434909826108854, -0.5078649034124231, 0.19995985008804304], [-0.5623414412880783, 0.27704152865667353, 0.26964703540906243], [-0.8512049031688533, -0.12062074277414046, -0.6980185653063113], [0.51695632487402, 0.28899201704850125, 0.22003502508016667], [0.5221705224769948, 0.9341229863522533, -0.7495126232907188], [0.39123965525121296, -0.2982428469180787, -0.020795083931390373], [0.1466248821017965, 0.23161527458894293, -0.18423498197177407]] | null | null | null | null | null | -4,217.505657 | null | 1.458169 | 0.856522 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 6772380891126787925126563451214894257829519308067235952188904157210819135279284140980937819639033232203414836667176737602447480246931676420873601993355479 | PO_6772380891126787925126563 | null | null | null | [
"QM-22_Ethanol_84"
]
| [
"DS_y315cvty4fgf_0"
]
| 2025-07-01T18:30:23 | 5846038158197436699018103677461500606164481108404608543809019060615646566689194441076508575555961073694517875858963326634708879146592937759241627113614697 | CO_5846038158197436699018103 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
0,
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 12583146986427337726213610707085609199224756936225550490954976591034290003383570784070086885457633491274560456388989307390904732037095653205193594654345474 | 1 | Gaussian 16 | B3LYP | null | [[-1.4040332620451927, 0.19122324088937037, -0.40238795939642913], [1.354657793224913, -1.3085219146313338, 0.050702158151213914], [0.6449767031024807, 0.5780611671976381, 0.05145806253744398], [0.6528802748142876, 0.05368978024917085, -0.16507511977386094], [0.5473416243177851, 0.5909012573501312, 0.2531714051132724], [0.16725027321178831, 0.20386278498021052, -0.44017803650122334], [-0.5819486754696785, -0.9014339783028348, 0.7926454531662139], [-1.4440087770013323, 1.02138109199809, 0.06176818698908535], [0.06374793657206886, -0.4295182419933668, -0.2017647646429189]] | null | null | null | null | null | -4,217.443251 | null | 1.884117 | 1.093373 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 6763244322415752006297431000228816473430842643554365846251631791191935418322080676042460240276200143655874882994687893457096679974028853325451036583954828 | PO_6763244322415752006297431 | null | null | null | [
"QM-22_Ethanol_561"
]
| [
"DS_y315cvty4fgf_0"
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| 2025-07-01T18:30:24 | 2517113599792867415448480461704479117522334591416325389726980329876449318670451330379867891153472667726077005671927571401604482289338054658677932940633389 | CO_2517113599792867415448480 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
0,
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0
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| [
0
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 5295302909872302571283750127674651554098873205773131421791032382484803932888483359539186579335091839939402249103928284016684237931645326534239404493286062 | 1 | Gaussian 16 | B3LYP | null | [[3.5999869261106237, 0.9802177272921603, 0.08550975536476026], [-1.8541820373552602, -1.530870932730572, 0.621584804783021], [-1.287356591816892, -0.080881769326617, 0.9168965938769423], [0.09653464654895931, 0.8553135263293827, -0.09137187101307506], [-0.09020459009012115, -0.5821337949112042, -0.6479643252004376], [-0.09773792291887656, -0.5774081069455891, -1.2648028731910073], [0.3943198370699328, -0.3984438868505893, 0.8013100714709599], [-0.9918236878344817, 0.8432550515966649, 0.028199861592419585], [0.22901331799416463, 0.49117330043485297, -0.4500973532429771]] | null | null | null | null | null | -4,217.36198 | null | 3.73203 | 1.54642 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 6034227067349589061452158471932670767299691338074329494205320619454959090768138759635858843101364356615538413770001484743250201641110345373661388237292370 | PO_6034227067349589061452158 | null | null | null | [
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| 2025-07-01T18:30:24 | 642612124514848022813927459452315012707045239100343232560238668595988456243120700726083122697876736994200094926946484922444917875718423285340081294125684 | CO_6426121245148480228139274 | QM-22_Ethanol | [
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| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| 0 | 7310698571205729268848028432325347180045630333827070350832369582464430993992404170588891210942795644869762337068626187857962775314434877363110700789810458 | 1 | Gaussian 16 | B3LYP | null | [[-1.9925433932756162, -0.6965067565338513, 0.7254470958923739], [3.010026692588248, 0.7923060675234167, -0.06074488785398479], [0.6591177715523628, -0.6784627531918017, -1.346527964417908], [0.34487237735572657, -0.10884508941042038, 0.09676604585086648], [-0.5085693857315627, 0.31135547402615127, -0.11926834240966082], [-0.10048386130150821, -0.2800959994418481, -0.6544075102068748], [-0.04517428593898725, -0.13919439340722206, 0.7483710534013102], [-1.3089847132351482, 0.6952520580968435, -0.11992654486841897], [-0.05727389832537735, 0.10387771772947996, 0.7301624994445709]] | null | null | null | null | null | -4,217.467101 | null | 3.113149 | 1.297926 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 8613968685988184455169013596992005201650260921205182005223546674799365630940900069242456845029026716537608353190025186808693273025401178677576347667497530 | PO_8613968685988184455169013 | null | null | null | [
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| 2025-07-01T18:30:24 | 9710374096395451337706312293408415204509265324825705670923392740531313317904915848775260065377164288008015259610195540040210809048135311879961660622399232 | CO_9710374096395451337706312 | QM-22_Ethanol | [
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"Riccardo Conte",
"Apurba Nandi",
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"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 2504294334342638143844281463978515855835538817758997342300014979294041520674034113108209799476315433164305169617984951619138407989743643182293924811990022 | 1 | Gaussian 16 | B3LYP | null | [[-1.88805375294776, 0.5685583691993173, 1.6254926783837658], [0.7569636808121295, 0.9947958833123115, 0.8088588309198423], [1.2041042651974039, -0.9605025067696698, -0.0540600191322223], [-0.18217809928815482, -0.32472006926296715, -0.4314157162690055], [0.33270077407540977, 0.05418343209323946, -0.7035207264849929], [-0.052121407202911176, 0.07630006314885518, 0.767736603867585], [-0.2419511100741295, 0.1936966423164225, -1.518313663947077], [0.3950448882159085, -0.8861513399635439, -0.39763141819055975], [-0.3224934937579494, 0.28434860439023085, -0.09540850327967779]] | null | null | null | null | null | -4,217.371853 | null | 2.555432 | 1.194154 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 12954659653449522411393987850699950630163486714759544740014138115915588050836610339264044056735154106936358590937582289661431148714363222365547436580115786 | PO_1295465965344952241139398 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 3402538606983903439805790390315377211048686236363682696074420908541466675586505500041156571321962917466654492254070037405722343673082784892937549662965133 | CO_3402538606983903439805790 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 10158416360457945675154777598825671337462362668445911287908004206426450704125245913967669310051934255063487531248142806390015276312573275106090176280618235 | 1 | Gaussian 16 | B3LYP | null | [[0.8595301358308021, -0.5766881980063224, -1.1342833825019492], [-2.4124097132761, 0.5255386678714212, 0.6898630254657612], [0.17047443681836144, -0.4580163515749111, 0.4568696394787934], [-0.020692239797209414, 0.4739520501662511, 0.19708535653768516], [-0.957509742465004, -0.49517393725449244, 0.05368978024917085], [-0.10204709214105885, 0.6469461682720461, 0.30697945611675137], [0.6565569526112568, 0.5391243779967262, -0.2964276479497847], [1.4879077956764757, -0.9350897212135543, -0.12120695433897193], [0.3170633234731946, 0.2777974330429036, -0.15087234484347023]] | null | null | null | null | null | -4,217.374161 | null | 2.563557 | 1.13261 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 2599117471313069756486121684193843014523826024350508272168011489595078874082902477748845129314106916175262628053107390246725299163723184187840246292976814 | PO_2599117471313069756486121 | null | null | null | [
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| 2025-07-01T18:30:24 | 11009404456690625723099956745204059615258039483770026993436772587885352540180585325977578866844173108945366828253432733104073585017463543043803263167561793 | CO_1100940445669062572309995 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 5797847601676029932087762379016948998089096709254973709106742863586038733700064272128709136748252058693746135700334233670922284581482101192726171264174451 | 1 | Gaussian 16 | B3LYP | null | [[2.719625710901467, -0.19900854184686914, -1.6459226656388135], [-1.9214472433163179, -0.69219244510496, 0.4783434946957781], [-1.0990335555114248, 0.707814469087048, -0.16842269634145127], [0.248420006114112, -0.4031952858497497, 0.613244145500945], [-0.1839624450161945, 0.10784235910215602, 0.5680595751485397], [0.23555420492807375, 0.1701710466225276, -0.07517906208628271], [0.06374793657206886, -0.23243288545568155, 0.24044444350837849], [-0.013457154957578786, 0.1161007430768872, -0.11009464564071908], [-0.05013137320650958, 0.4245920079660987, 0.09939371347919004]] | null | null | null | null | null | -4,217.523651 | null | 3.185126 | 1.024718 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 813658996100222843367023786337729127564403932850446500950945831152917975415943925160879502325177378364969108839382375132453773091851515068511085483714294 | PO_8136589961002228433670237 | null | null | null | [
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| 2025-07-01T18:30:23 | 8875546645862347771155071447306687023652276281756299423392961461861017717502537405248824350927948932944022780883482935743263224950976361218193326252476714 | CO_8875546645862347771155071 | QM-22_Ethanol | [
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"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| [
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| 0 | 12470591293902574119245907757034672211812314625626264426828077992381395677764538792632763796542995497024843218434266837525889566089942441321175657524513185 | 1 | Gaussian 16 | B3LYP | null | [[0.7388836820231164, -1.1683864973963558, -0.34979346917628557], [0.6147970919270775, 0.5895025771252701, -1.0722786540042477], [-0.7626046815719552, 0.2283139778817341, 0.6905263701312284], [-0.18234779210955343, 0.523270954712731, 0.3123427777142885], [0.4359048627260044, -0.7417118957130928, -0.7651037940325525], [-0.5602537053642047, -0.016305937474391415, 0.5908806885232951], [0.2111030120265502, 0.7638542378022538, -0.22175252212098875], [-0.08813742299308383, -0.9545992534676827, 0.3738795654014667], [-0.4073296200438243, 0.7759487079819349, 0.4404660000769301]] | null | null | null | null | null | -4,217.347174 | null | 1.425984 | 1.031532 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 5059187744940079022735368336852855594792014988446847567770106819556216042626605997444768150515846786218922645564373731718084784555292806161743401971556728 | PO_5059187744940079022735368 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 6954633128235941645550030440753003939574157765344959417966074417351896349334610299187879625417989156660308773337188783433206155764335942793292523630297401 | CO_6954633128235941645550030 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 9037092441909202038678381389095111418542841119774899741426219359678074105116034107660193123750619135279448179780616594455895189164127135532311807038624726 | 1 | Gaussian 16 | B3LYP | null | [[0.752844773238182, -0.10794520323633697, -0.7148284390381896], [0.5301820805296916, -1.9837913574568165, -1.6707492396300978], [-0.8285843358557509, 0.5962542945342503, -0.10321437306401275], [0.1718371215962592, 0.0851395164817088, 0.3139214351739662], [0.8493382821334688, 0.47381321058510684, 0.23864981336692068], [-0.2450570029263946, 0.9365346812987968, 0.8113013791066404], [-0.7133269146791476, 0.014197632723681707, 0.5981054889495075], [0.043461931104874243, -0.2501426453616431, 0.06435985917044558], [-0.5612307246389239, 0.23589359057087092, 0.4626134843728001]] | null | null | null | null | null | -4,217.445351 | null | 2.647248 | 1.034101 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 7359100265355002027351888293877485110514614393384332037810577202478491428046573338587135554751848198049282435586904518668457956444877878739279202785461752 | PO_7359100265355002027351888 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 12446027219236174956347301474359112417272238634364532958483289413181683430576907148901308231831337260907960404998358532201696359576610702060556085260936749 | CO_1244602721923617495634730 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 12983793795567801677959518643772135326973851277141141637661382708553338316056464373134570752458187020026048719810517048939580545709727580017895560455392897 | 1 | Gaussian 16 | B3LYP | null | [[1.501416372701145, -0.22387111128511653, -0.6524534716574365], [-0.47070217552613275, -0.8617669957492381, 0.7815999931551787], [-1.1465115500560654, 1.0722426585572844, 0.230232020984209], [1.0636346045263378, 1.0801925101294727, 0.28684257464411916], [-0.46412529314526024, -0.4329172406280475, -0.6873279175582006], [-0.4791559633558076, 0.25427697955571776, 0.7222023634589645], [-0.8240231985048252, 0.42214431757259185, -0.21813755080452796], [0.7066934680244755, -1.0330179057806657, -0.20505063473000062], [0.11570993536699954, -0.28016284812906567, -0.25737773020127375]] | null | null | null | null | null | -4,217.301461 | null | 1.652291 | 1.165854 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 13087857507648585055112172437026740057251439969968910645702665304379713705686343271996447482215387355392030511031454366834219251422692087332627572073893911 | PO_1308785750764858505511217 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 2204933004380308994045608586285816296214804611028833605174664567285048850673866830717078254374414127765053410026738986947249099348052869135948794441003577 | CO_2204933004380308994045608 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| 2025 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 1097733502712125788368655459950224872374062490676525957990184365479185747679211960462068627443468622069400690582970425496917973662357734369616368755914038 | 1 | Gaussian 16 | B3LYP | null | [[-0.014146210656591227, -0.7320805425470458, 0.5029695226254094], [-1.7404261405376988, 1.0428652316284928, -0.3414373832740824], [0.8139393311483821, 0.2063927506810622, -0.66480505217257], [-0.23557477375490993, -0.724511214271327, -0.32886983007716897], [-0.7044874613462939, 0.2191145700792471, 0.3544728772815193], [1.0188768373307835, 0.8927590755846706, 1.3310550644303825], [0.3817317150461831, -0.7625532595048647, -0.1825072005175339], [0.3339349036855813, 0.062498380341770174, -0.5532911574801537], [0.145606725173405, -0.204983786042783, -0.11814734134708833]] | null | null | null | null | null | -4,217.319251 | null | 2.057482 | 1.040383 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 8159494988917230474613383060633394656970963453105013268232891671400028144166355433290340465280100443165660946990563994828527499240127683906206417773438404 | PO_8159494988917230474613383 | null | null | null | [
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| 2025-07-01T18:30:24 | 7559600461636816741945803948114137766403781267292038437080402809264963331922187463078464215508187832906295763635657894820720950176912575728133679538307040 | CO_7559600461636816741945803 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 9152850088505114697647575198801363880669853102440332570968124257504770060914515162549586906145155500499319584499867402168871880547441799725412101569909970 | 1 | Gaussian 16 | B3LYP | null | [[2.1154421336218654, 0.3337600686574737, -0.9065401895649196], [-1.442486683815454, -0.3439056424944255, 1.890624856302284], [-0.4689435408316382, -0.3003871471157517, 0.7214567434861525], [-0.7365645467973357, -0.15551061529503157, 0.39997112224317655], [-0.38442623136172427, -0.23837727641134118, -0.3723369033887523], [0.3799268004913072, 0.9472150446334897, -0.22722383005941585], [-0.0846561490510583, 0.06958434118683841, -0.20562141967470496], [1.1304010164366178, -0.7096759479157234, -0.7320959691671729], [-0.5094024232184284, 0.3980582213474107, -0.5677407583325786]] | null | null | null | null | null | -4,217.412382 | null | 2.402811 | 1.193263 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 1624780103216036921501754645826979723705377061911422171757232752058537229270524810888940326990914428342277475482458350049144375089997754116980865668429445 | PO_1624780103216036921501754 | null | null | null | [
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| [
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| 2025-07-01T18:30:24 | 9916383923083955970145085094407532127931871195018896729867465320128833027750709974860730623703913723007921731002442128992033001622532482817178598500164446 | CO_9916383923083955970145085 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| 0 | 9923385566638984532676454307348034373294179622019620245994958867008867249881844847989066287700456589269305005736233988866700685689198734543112291110054382 | 1 | Gaussian 16 | B3LYP | null | [[-0.8639987134609649, -1.7272518069491176, -0.23510683294438658], [1.5068928228462812, 0.7333249565706355, 1.4842568289130516], [-0.5578882902780427, 1.3299649166080643, 1.0232477130334743], [0.49584756633337773, 0.4556149410417857, 0.22952239645836034], [0.8815850604059091, 0.22942469453088843, -0.7909228139186828], [0.1539628110756081, -0.3412059839721752, -0.5272818759457885], [-0.557497482568155, -0.6018027355733132, -0.22736266964056018], [-0.5144160747597503, 0.20790970166023134, -0.1927659029020848], [-0.5444979840076815, -0.286832290230701, -0.7618796304259794]] | null | null | null | null | null | -4,217.368229 | null | 2.23864 | 1.215006 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 1188367057124376907341846007211630608812323000987741468297056039073494094363401541615496189179588373650118736192967666963777615275271008831684133575800366 | PO_1188367057124376907341846 | null | null | null | [
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| [
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| 2025-07-01T18:30:23 | 1561014008508559324615518808218776817942464018396680167019178462802271001064990776612686071946421162631223677498391087819268688546686890242504585242944092 | CO_1561014008508559324615518 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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",
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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 12360076680191955277946464219120424376929132518926740068861638377654955808346416036393236522943592651428924142321153619359920673856433198046308938951443599 | 1 | Gaussian 16 | B3LYP | null | [[-0.3320939936837421, -1.0339280763681673, 0.985128534699301], [0.7933499354853535, 0.5027689765637564, 2.9384883128519714], [-0.3713136042536517, 1.026276472785104, -0.4365270697377992], [0.519938804765268, -0.24273272549390484, -0.3723831832491337], [0.12547498590748182, 0.09629296283363406, -0.39275146402367306], [0.016912717866059086, -0.8927025113108711, -2.07333774508818], [-0.18881154594282684, -0.0580298027116074, -0.44002891250666093], [-0.587137162039108, 0.6360961121159546, -0.07885573988325206], [0.023268485358442493, -0.03436536743656821, -0.13191817091391905]] | null | null | null | null | null | -4,217.398493 | null | 3.084946 | 1.175703 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 10123012955901740203118141642649809902663476728545160237552696047847439730858366645062802085316060751631763055236261326439265650629038492380662473682534911 | PO_1012301295590174020311814 | null | null | null | [
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]
| [
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| 2025-07-01T18:30:24 | 10477382256807728705758865581924154237602584307096699677135196372663445454305569448369623065405185882166649735450240368330641579925676512082379348295822408 | CO_1047738225680772870575886 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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]
| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| [
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| 3 | 9 | [
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| 0 | 8335824254559795096698596387480440496361583198988357970826356936227523979187755833645553070706764364009865759498815684040726831437874641628538458356676931 | 1 | Gaussian 16 | B3LYP | null | [[-1.54476517525842, 0.4692880686811444, 0.9994341537638728], [1.4920832675242228, -0.1671937089379888, -0.9295155691409464], [-0.3771808621086756, 0.355300772561676, -0.38498673189301047], [0.9327140217139741, 0.11655325726728344, -1.204659623521981], [0.9979223449914126, 0.22408708396689656, 0.7375415660720549], [-0.38517185133453624, -0.14612608805101884, -0.47600379064316123], [-0.43374513590820424, -1.2113290656236164, 1.2827748856391303], [-0.8789625349842947, 0.32680266298013166, -0.021427575356603286], [0.19849432117596436, 0.03221592503218613, -0.0035532648359522124]] | null | null | null | null | null | -4,217.355939 | null | 1.898789 | 1.187181 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 10584762359952955108907541401229265057975697983627139151793884481375100554398453921732153643394939530133144395105903199960440250284098521243451704062168312 | PO_1058476235995295510890754 | null | null | null | [
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| [
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| 2025-07-01T18:30:23 | 9731337291174037771126816131466713457878374001443765341642267472413520044372666827559274475100293672374049703704357428169657662058662654626689855447525531 | CO_9731337291174037771126816 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| [
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| 0 | 1935080052355473003165958664421092245993070224317136119075734138002400557259164837336172758830079286654367913314947104867623735999474836054476474509823185 | 1 | Gaussian 16 | B3LYP | null | [[1.7899970132129222, 0.42006686606213633, 0.9439446011665351], [-2.2276502262200033, 0.48014326704394494, 0.8854468576444043], [-0.07521505753324603, -1.2109279735003107, -0.747404318540009], [-0.3160040288911307, -0.5193423087870183, -0.3355958364526038], [-0.7742826330082033, 0.4597441330291513, 0.2864929045879039], [0.7257967659485891, -0.2481217581249872, 0.05450224890920043], [0.7241049799413122, 0.12110411020479098, -1.1576958496482452], [0.6734542438571889, -0.037527824562632775, 0.07054079163472136], [-0.5186378264678788, 0.5342598504499667, 1.028441341809613E-5]] | null | null | null | null | null | -4,217.388519 | null | 2.444786 | 1.237615 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 4511131817331451159049181039705940738478686367643404940634371262676342909013334542727050370005383728651851127295457181762648020927068870616085764967972072 | PO_4511131817331451159049181 | null | null | null | [
"QM-22_Ethanol_124"
]
| [
"DS_y315cvty4fgf_0"
]
| 2025-07-01T18:30:24 | 8515478287693692597388232385680383961918435801757316288664743481326594339942267853242259791793464626866536935239946278847510110448868327246526946570518513 | CO_8515478287693692597388232 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
[
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| [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 2025-07-01T18:30:24 | 3864194087877378121566183504335797866459662482109640337055315944163700116532657499626235846356442601849027072494433935277311493956737323043915956398497913 | CO_3864194087877378121566183 | QM-22_Ethanol | [
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| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| 0 | 3831408040521075638799877586439009532547982482235106989219832543851876108774287713160021900727863542099367971398741038914924894020610855099221849952309039 | 1 | Gaussian 16 | B3LYP | null | [[0.15573173018352063, 0.1582411270575361, 1.2283343432104383], [-2.220775095850006, -0.8832717042064769, -1.4470786744066342], [-0.3870796100235931, 1.481336055502312, 0.21771588985438597], [0.3969783579385106, -0.37276370654560326, -0.21854892734125178], [0.7188547868913742, -0.5385535930520219, -0.23216549070681106], [-0.11684122084299012, 0.36040698382376074, 1.412538471941958], [0.3747280295084596, 0.3068714697758614, -0.2629775933074271], [0.8766793952054774, -0.16580017091983673, -0.3185391367986914], [0.20061291034009213, -0.3464818880556586, -0.3813460495430045]] | null | null | null | null | null | -4,217.496768 | null | 2.79393 | 1.179673 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:28 | 7385289668904076007757491492115288727226912133383491671928842465281677157009609858705829207393065843342856588013077009275965940122680798420099028329026523 | PO_7385289668904076007757491 | null | null | null | [
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| 2025-07-01T18:30:24 | 8837397889771798596094436670573272961379357548245110873368637661504966383824458507530984552646466449584007970517972381775929190864226667046363403797112535 | CO_8837397889771798596094436 | QM-22_Ethanol | [
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| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| 0 | 12243333658292312240780276335099114296272408051905028755943660036100239239477950728234601806253325414915890810952501381927449671588772468020302274178026371 | 1 | Gaussian 16 | B3LYP | null | [[-3.1427521899554876, 0.9083553885332134, 0.42480798064787867], [1.1022114392576166, 2.6739474887049937E-4, 1.0210159953217477], [0.9432092656071412, -1.7293858227333727, -0.6910405908021333], [0.7196569711379858, 0.8671354595534841, 0.2795714943575252], [-0.28787101598592874, -0.4920731866089364, -1.115653167595068], [-0.06673555867002579, -0.42798586439407044, -0.2731797314181785], [0.13475152681060454, 0.36126573234417175, -0.40149835763576386], [-0.06434443255031844, 0.22391224893878892, 0.11270174444220643], [0.6611078055487645, 0.28969135716093175, 0.6446167486328472]] | null | null | null | null | null | -4,217.387471 | null | 3.298858 | 1.288676 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 12023428307199082010400728509136484969956471186623912253715200272094063019273544618979400810223474979393844695968920514375364959351908825482320241384458229 | PO_1202342830719908201040072 | null | null | null | [
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| 2025-07-01T18:30:23 | 8425863090726304513886037299667261502763915627045101439034029100992050535606151300195417323122093033078401149615655376130575354628617460935555798389893682 | CO_8425863090726304513886037 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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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| 3 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
C2H6O | C2H6O | A6B2C | [
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| 0 | 9897790316559920043979175678944364031616958858311611346940772349578713714579485635933101790914947028307958300285776039505959237188283051099623090447199137 | 1 | Gaussian 16 | B3LYP | null | [[2.3517522429361692, 1.1574130282792474, -1.3595531740119269], [-1.2226522047969404, -0.8054032680113621, -1.2948590714053931], [-0.26326555688313374, 0.45940988959306317, -0.726964046871543], [-0.19125409412962466, -0.6522066457354022, 1.2513097227864651], [-0.4321356252082722, 0.3096791146390016, 0.446024725529411], [-0.40750959727864094, 0.03806261406037377, 0.45553266573444096], [0.24193054124729332, -0.016007689485266624, 0.4186013371500577], [0.48514149196513967, -0.13557942209076126, 0.11131849083747251], [-0.5614724083542492, -0.3548996804383703, 0.697010692791338]] | null | null | null | null | null | -4,217.491146 | null | 2.952749 | 1.166604 | {"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"} | MD_1068291463854499856890543 | 2025-07-01T18:30:27 | 3272857321525182421196327353285272293385033010860704465102913732946228284617504209670560112128824086816502414641869229589845642039177960698225190152278424 | PO_3272857321525182421196327 | null | null | null | [
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| 2025-07-01T18:30:23 | 288656104519719695493504671208334649358084699299815734944895998095082644569908681578639893614963104439572085172494753429410985377833569382219356601032135 | CO_2886561045197196954935046 | QM-22_Ethanol | [
"Joel M. Bowman",
"Chen Qu",
"Riccardo Conte",
"Apurba Nandi",
"Paul L. Houston",
"Qi Yu"
]
| The Ethanol 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 | 11,011 | 11,011 | 99,099 | 0 | 11,011 | 0 | 0 | 0 | 11,011 | -4,216.577518 | 0.773354 | 0 | 2025-07-01T14:31:13 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1063/5.0080506', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']} | null | 2793664973462279349249800051618100267925036307803119087386295378109257795930181464816836746115724771898998383098072644038086957378980886461639948302555766 | DS_y315cvty4fgf_0 | QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0 |
End of preview. Expand
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Cite this dataset
Bowman, J. M., Qu, C., Conte, R., Nandi, A., Houston, P. L., and Yu, Q. QM-22 Ethanol. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_y315cvty4fgf_0
Dataset Name
QM-22 Ethanol
Description
The Ethanol 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.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Nandi, Paul L. Houston, Qi Yu
Publication
https://doi.org/10.1063/5.0080506
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
11011
Number of atoms
99099
Elements included
C, H, O
Properties included
energy, atomic forces
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