colabfit/QM-22_Ethanol · Datasets at Hugging Face

C2H6O

A6B2C

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Gaussian 16

B3LYP

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MD_1068291463854499856890543

2025-07-01T18:30:28

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null

[ "QM-22_Ethanol_226" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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", "O" ]

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2025-07-01T14:31:13

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null

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

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MD_1068291463854499856890543

2025-07-01T18:30:28

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null

[ "QM-22_Ethanol_274" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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" ]

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2025-07-01T14:31:13

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null

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

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[ "C", "H", "O" ]

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MD_1068291463854499856890543

2025-07-01T18:30:28

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null

[ "QM-22_Ethanol_303" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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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2025-07-01T14:31:13

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

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MD_1068291463854499856890543

2025-07-01T18:30:28

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PO_9415605485861236054678043

null

[ "QM-22_Ethanol_397" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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" ]

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11,011

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2025-07-01T14:31:13

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

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MD_1068291463854499856890543

2025-07-01T18:30:28

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null

[ "QM-22_Ethanol_172" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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", "H", "O" ]

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2025-07-01T14:31:13

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

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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

-4,217.419205

null

2.181194

1.195764

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MD_1068291463854499856890543

2025-07-01T18:30:28

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PO_2861638303412907186347775

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0408796, -0.6169798, 0.0058491 ], [ 1.2913638, 0.2722596, -0.0187486 ], [ -1.1174707, 0.3300546, 0.0092326 ], [ 0.1495009, -1.2756427, 0.8397446 ], [ 0.0364738, -1.2674525, -0.8351642 ], [ 1.240848, 0.8119551, 0.9214021 ], [ 1.2858627, 1.018831, -0.7798731 ], [ 2.1160056, -0.4188476, -0.0419611 ], [ -2.0139048, -0.0379934, -0.1382093 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "QM-22_Ethanol_100" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0346862, -0.6220755, -0.0382352 ], [ 1.2458895, 0.2562765, 0.0143011 ], [ -1.1393945, 0.3339265, 0.0638522 ], [ -0.1222288, -1.2799901, 0.8614547 ], [ -0.0273212, -1.2090719, -0.9853184 ], [ 1.2394097, 1.1654659, 0.672209 ], [ 1.3239318, 0.669225, -1.0105582 ], [ 2.1981669, -0.3270407, 0.1318018 ], [ -1.8755553, -0.0071425, -0.4914904 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "QM-22_Ethanol_175" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0045761, -0.580239, -0.0215805 ], [ 1.2575259, 0.3121761, -0.0644937 ], [ -1.133192, 0.3034278, 0.1105759 ], [ 0.137567, -1.1443628, 0.9207371 ], [ -0.0470443, -1.2747128, -0.8497683 ], [ 1.1789007, 0.7169609, 0.9355728 ], [ 1.1740414, 1.1584095, -0.7002131 ], [ 2.1688641, -0.1927365, -0.1452532 ], [ -1.6703748, 0.0485745, -0.6472668 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_4238266700548352228655971

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0284512, -0.5519576, 0.0148652 ], [ 1.2822274, 0.2550393, -0.0321021 ], [ -1.1149771, 0.2841812, 0.0479499 ], [ -0.1172774, -1.268059, 0.8365829 ], [ -0.2057393, -1.2745392, -0.8251571 ], [ 1.2566217, 0.9809663, 0.8057523 ], [ 1.4453981, 0.8791721, -0.9290438 ], [ 2.1862111, -0.3460013, 0.1209317 ], [ -1.8004205, 0.0568984, -0.5647993 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_9319632412121552978556320

null

[ "QM-22_Ethanol_16" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:23

7713460957281985840787360867885688056306373107773504586975688999395156768318948963469103903015573934350508290830482256723313843095153004941237341399079983

CO_7713460957281985840787360

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0172156, -0.5616218, -0.016018 ], [ 1.2636381, 0.2592421, -0.0018651 ], [ -1.1691723, 0.3067622, -0.0570958 ], [ 0.0634504, -1.183206, 0.9071821 ], [ 0.0046016, -1.2503502, -0.8294783 ], [ 1.2724912, 0.6684543, 1.0563567 ], [ 1.3874647, 1.0373714, -0.7833168 ], [ 2.1287417, -0.4730496, -0.0349244 ], [ -1.7026496, -0.0767344, 0.6649144 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_1011089040146224702338141

null

[ "QM-22_Ethanol_215" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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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.

[ "C", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

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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

-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

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PO_6264216945042807142290627

null

[ "QM-22_Ethanol_289" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0150048, -0.5580474, -0.03675 ], [ 1.2750591, 0.3325579, 0.0509629 ], [ -1.1998085, 0.225713, -0.0201182 ], [ -0.136796, -1.4165213, 0.6342173 ], [ -0.0510079, -0.975675, -1.0513998 ], [ 1.6356517, 0.6641025, 1.0312215 ], [ 1.202509, 1.0737717, -0.7932636 ], [ 2.1390814, -0.3134838, -0.3076715 ], [ -1.2242874, 0.8301738, 0.7385128 ] ]

[ false, false, false ]

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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

-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

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PO_7468978391012672045691165

null

[ "QM-22_Ethanol_527" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0433013, -0.5067073, -0.0187512 ], [ 1.2805371, 0.3184612, -0.0400634 ], [ -1.1842908, 0.2292784, 0.120498 ], [ -0.0342, -1.1102673, 0.8902194 ], [ -0.04928, -1.1881915, -0.8638518 ], [ 1.4713923, 0.8439559, 0.9041901 ], [ 1.3199908, 1.1646872, -0.7431611 ], [ 2.1012174, -0.3382612, -0.2761667 ], [ -1.6322629, 0.4217864, -0.7081175 ] ]

[ false, false, false ]

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0

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1

Gaussian 16

B3LYP

null

[[1.8081695717226982, 0.25590191687577696, -0.44467232516493144], [-0.6142725868427547, -1.2945094013491778, -0.12039962788565138], [0.33325613239998697, -0.5651388017378005, -0.10275671666690749], [-0.7102364484470096, 0.28821040162872597, 0.08021328245444076], [-0.2549146131876397, 0.06882843680060835, 0.26213427140714324], [0.055823796033425785, 0.49139955753005116, -0.20534374051241636], [0.42383096137315956, 0.48336228844380896, 0.4106874810248327], [-0.6718395909505478, 0.1983914770417834, -0.04780195356731081], [-0.37132903087377883, 0.07328673001735302, 0.16651493765239445]]

null

-4,217.52786

null

1.879547

0.837585

{"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

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PO_1179560600198459888417161

null

[ "QM-22_Ethanol_624" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

154342588248390448557168830881398638399194820175486543845849185624034105080883233455319042962435693021501047180288411972716682518985008769078383379004081

CO_1543425882483904485571688

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0155458, -0.6070099, 0.0055676 ], [ 1.256744, 0.2559194, -0.0087543 ], [ -1.1342409, 0.3428484, -0.0111081 ], [ 0.0879168, -1.2020436, 0.9693073 ], [ -0.0441459, -1.2236379, -0.9080975 ], [ 1.3099565, 0.7920615, 0.9175808 ], [ 1.3394091, 0.9424462, -0.8348299 ], [ 2.1051857, -0.3918463, -0.0376378 ], [ -1.9609627, -0.1777825, 0.0952585 ] ]

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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

-4,217.565957

null

1.643694

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{"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

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PO_9661478981952734443210168

null

[ "QM-22_Ethanol_49" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0156021, -0.5598437, -0.0283303 ], [ 1.2865472, 0.2493882, -0.00012 ], [ -1.1670648, 0.3135747, -0.0357186 ], [ 0.0919608, -1.244624, 0.8850364 ], [ -0.0850568, -1.2593037, -0.8757638 ], [ 1.2036596, 0.7787941, 0.9395452 ], [ 1.4504728, 0.9402663, -0.7789375 ], [ 2.1019074, -0.4496048, 0.0861497 ], [ -1.7637678, -0.0498126, 0.6272535 ] ]

[ false, false, false ]

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0

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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

-4,217.489691

null

1.603804

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{"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

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PO_7355973802407746449633447

null

[ "QM-22_Ethanol_63" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

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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

-4,217.450582

null

2.005271

1.064976

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MD_1068291463854499856890543

2025-07-01T18:30:27

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PO_3531659496507600938107084

null

[ "QM-22_Ethanol_113" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0398119, -0.5079327, -0.0589667 ], [ 1.314644, 0.2820911, 0.0424371 ], [ -1.2189557, 0.1872898, -0.0156024 ], [ 0.0082876, -1.3998273, 0.5733429 ], [ 0.0817869, -0.905256, -1.0634742 ], [ 1.4003357, 0.9946156, 0.8420483 ], [ 1.4072629, 0.8448902, -0.8833294 ], [ 2.1735899, -0.3572355, 0.0825121 ], [ -1.1606877, 0.8641885, 0.6895324 ] ]

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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

-4,217.432259

null

3.284583

1.229646

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MD_1068291463854499856890543

2025-07-01T18:30:28

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PO_1199107918463450595793278

null

[ "QM-22_Ethanol_391" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0166056, -0.5201078, -0.0423363 ], [ 1.303056, 0.3012103, 0.0075324 ], [ -1.1971848, 0.2378545, -0.054848 ], [ 0.0046584, -1.1219055, 0.8817549 ], [ -0.1851277, -1.2590724, -0.8128747 ], [ 1.4621935, 0.5758283, 1.0574415 ], [ 1.490566, 1.1397778, -0.6693548 ], [ 2.1408922, -0.35874, -0.1980865 ], [ -1.4922192, 0.2542199, 0.8408334 ] ]

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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

-4,217.36946

null

1.173872

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{"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

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PO_3347058868226293701705796

null

[ "QM-22_Ethanol_418" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

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[ false, false, false ]

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1

Gaussian 16

B3LYP

null

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null

-4,217.417096

null

2.137996

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{"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

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PO_1050637236030149145452309

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", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0135284, -0.5130495, -0.010533 ], [ 1.3261008, 0.3461923, -0.0660446 ], [ -1.2066548, 0.2254884, 0.1300576 ], [ 0.1986695, -1.1575986, 0.8618588 ], [ -0.0548598, -1.1855704, -0.8783356 ], [ 1.3705098, 0.717503, 0.9750813 ], [ 1.3970363, 1.1262908, -0.8396714 ], [ 2.1910509, -0.3559788, -0.1040637 ], [ -1.4550835, 0.4314628, -0.767443 ] ]

[ false, false, false ]

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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

-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

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PO_8916625177674460135265556

null

[ "QM-22_Ethanol_619" ]

[ "DS_y315cvty4fgf_0" ]

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", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.006205, -0.5938016, -0.0175275 ], [ 1.295578, 0.2691588, 0.0223085 ], [ -1.1515089, 0.3047146, -0.039703 ], [ -0.1289265, -1.1949077, 0.8927073 ], [ -0.1524898, -1.2053851, -0.9418216 ], [ 1.4715431, 0.8112616, 0.9686793 ], [ 1.3943923, 1.0341907, -0.8085209 ], [ 2.1669536, -0.4153045, -0.0945067 ], [ -1.8500782, -0.0223352, 0.5221703 ] ]

[ false, false, false ]

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Gaussian 16

B3LYP

null

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null

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null

1.458169

0.856522

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MD_1068291463854499856890543

2025-07-01T18:30:27

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PO_6772380891126787925126563

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0026256, -0.5469425, -0.0234026 ], [ 1.2507198, 0.2927857, -0.0056574 ], [ -1.1190234, 0.3075642, 0.0792231 ], [ 0.0849804, -1.326729, 0.7427662 ], [ 0.0714145, -1.0042636, -1.0059428 ], [ 1.3535596, 1.0284041, 0.7887842 ], [ 1.1014729, 0.8502393, -0.9041209 ], [ 2.1197581, -0.2800586, -0.0972153 ], [ -1.8685583, -0.2267168, -0.2199807 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_6763244322415752006297431

null

[ "QM-22_Ethanol_561" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0511318, -0.5621461, -0.0273071 ], [ 1.2331252, 0.2364311, 0.0154856 ], [ -1.1590439, 0.3033205, -0.0469883 ], [ 0.0127481, -1.0758587, 0.9243739 ], [ -0.0169162, -1.2863028, -0.8821694 ], [ 1.3304106, 0.7246739, 0.9477368 ], [ 1.3386604, 1.0193802, -0.7112009 ], [ 2.0994114, -0.3629391, -0.118358 ], [ -1.8082904, 0.0332338, 0.5898734 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_6034227067349589061452158

null

[ "QM-22_Ethanol_213" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

642612124514848022813927459452315012707045239100343232560238668595988456243120700726083122697876736994200094926946484922444917875718423285340081294125684

CO_6426121245148480228139274

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0482885, -0.5525441, -0.0582776 ], [ 1.352917, 0.2897912, 0.0305581 ], [ -1.2090546, 0.2276096, -0.0438878 ], [ 0.0139505, -1.310501, 0.7393899 ], [ -0.137525, -1.0427338, -1.0312061 ], [ 1.2813359, 0.9446574, 0.8803293 ], [ 1.5518664, 0.9075821, -0.8209893 ], [ 2.0892159, -0.4462079, 0.1921937 ], [ -1.3625471, 0.5459856, 0.8681834 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_8613968685988184455169013

null

[ "QM-22_Ethanol_286" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

9710374096395451337706312293408415204509265324825705670923392740531313317904915848775260065377164288008015259610195540040210809048135311879961660622399232

CO_9710374096395451337706312

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.030705, -0.5213466, -0.0269441 ], [ 1.3252033, 0.2902604, 0.0492918 ], [ -1.2124647, 0.195322, -0.0410566 ], [ -0.0876541, -1.4096193, 0.6177565 ], [ 0.0520253, -0.9332322, -1.0664903 ], [ 1.4733212, 0.825, 1.0130629 ], [ 1.322104, 0.9206391, -0.8983821 ], [ 2.1124366, -0.5000401, -0.1081278 ], [ -1.2722328, 0.9003877, 0.6147946 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_1295465965344952241139398

null

[ "QM-22_Ethanol_325" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0223252, -0.5841697, -0.047816 ], [ 1.2260838, 0.3490584, -0.0546718 ], [ -1.1602084, 0.2224009, 0.1274004 ], [ 0.0898618, -1.0973948, 0.9161209 ], [ -0.2196525, -1.3350661, -0.8271773 ], [ 1.1392839, 1.0625847, 0.7941211 ], [ 1.426768, 0.9816032, -0.9564903 ], [ 2.2126121, -0.259075, 0.0415128 ], [ -1.0274044, 1.0144369, -0.4160673 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_2599117471313069756486121

null

[ "QM-22_Ethanol_604" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

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DS_y315cvty4fgf_0

QM-22_Ethanol__Bowman-Qu-Conte-Nandi-Houston-Yu__DS_y315cvty4fgf_0

C2H6O

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0448488, -0.6149849, -0.0115159 ], [ 1.2205612, 0.2460436, -0.0055641 ], [ -1.1226714, 0.3428918, 0.0397324 ], [ 0.0344521, -1.2423903, 0.9193804 ], [ -0.07287, -1.2871781, -0.8462666 ], [ 1.2335519, 0.9673122, 0.8161844 ], [ 1.2973426, 0.8143993, -0.9274937 ], [ 2.1467278, -0.3354358, 0.0577938 ], [ -1.8889717, 0.0355541, -0.4472564 ] ]

[ false, false, false ]

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0

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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

-4,217.523651

null

3.185126

1.024718

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MD_1068291463854499856890543

2025-07-01T18:30:27

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PO_8136589961002228433670237

null

[ "QM-22_Ethanol_9" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:23

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CO_8875546645862347771155071

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0252246, -0.5594187, -0.1145926 ], [ 1.3055089, 0.3009696, 0.0142538 ], [ -1.2442828, 0.2135753, 0.0119625 ], [ 0.0201079, -1.1798722, 0.7858731 ], [ 0.0133925, -1.1911803, -1.0419429 ], [ 1.1496035, 0.8047366, 0.9991022 ], [ 1.5468045, 1.067236, -0.7522634 ], [ 2.083803, -0.4817666, 0.1811496 ], [ -1.1653562, 0.9721366, 0.6251962 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_5059187744940079022735368

null

[ "QM-22_Ethanol_384" ]

[ "DS_y315cvty4fgf_0" ]

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.

[ "C", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0267373, -0.5571516, -0.0223129 ], [ 1.2862522, 0.2570363, 0.0072769 ], [ -1.1979923, 0.2769133, -0.050526 ], [ -0.0105444, -1.2497199, 0.831376 ], [ 0.1173524, -1.0927872, -0.9583608 ], [ 1.380808, 0.8302764, 0.9870807 ], [ 1.0688157, 1.070918, -0.6834516 ], [ 2.1773643, -0.3364351, -0.2135044 ], [ -1.6159351, 0.3408305, 0.8268029 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_7359100265355002027351888

null

[ "QM-22_Ethanol_413" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.032471, -0.5864749, -0.083696 ], [ 1.2539668, 0.2628249, 0.0605834 ], [ -1.2022157, 0.2456907, -0.0442971 ], [ 0.1514238, -1.1375105, 0.8541214 ], [ -0.1061945, -1.2230356, -0.9863441 ], [ 1.2201429, 0.6746059, 1.1016871 ], [ 1.1374655, 1.1215636, -0.6390676 ], [ 2.17096, -0.3765703, -0.1115265 ], [ -1.0162823, 0.9493618, 0.5768794 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_1308785750764858505511217

null

[ "QM-22_Ethanol_266" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0079051, -0.598914, -0.010028 ], [ 1.2377478, 0.314742, 0.0325678 ], [ -1.1371204, 0.2753016, -0.0558215 ], [ -0.1148329, -1.4496369, 0.6906664 ], [ -0.0997607, -1.0753254, -0.9814204 ], [ 1.5269705, 0.9095159, 0.977683 ], [ 1.1850802, 0.933478, -0.8559986 ], [ 2.1490007, -0.2711933, -0.2367147 ], [ -1.5036589, 0.3379678, 0.8279459 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_8159494988917230474613383

null

[ "QM-22_Ethanol_408" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0513097, -0.5276087, -0.0260318 ], [ 1.2945357, 0.3214782, -0.0138969 ], [ -1.2130982, 0.2240655, 0.1315749 ], [ -0.0892005, -1.215013, 0.8322778 ], [ -0.0368587, -1.1295576, -0.9541958 ], [ 1.4810694, 1.0959008, 0.7547122 ], [ 1.2334977, 0.9279316, -0.9426933 ], [ 2.2256684, -0.3148569, -0.2245245 ], [ -1.4789413, 0.6791683, -0.6939313 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-4,217.412382

null

2.402811

1.193263

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MD_1068291463854499856890543

2025-07-01T18:30:28

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PO_1624780103216036921501754

null

[ "QM-22_Ethanol_614" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0058292, -0.587428, 0.0022568 ], [ 1.3173841, 0.259796, -0.0003049 ], [ -1.1846611, 0.3117653, 0.0595181 ], [ 0.0213894, -1.2070604, 0.8983961 ], [ 0.1162646, -1.120865, -0.9668148 ], [ 1.4190818, 1.035384, 0.73158 ], [ 1.2864502, 0.6635187, -1.0180212 ], [ 2.1379067, -0.439825, 0.0368151 ], [ -1.8003135, 0.0262835, -0.6497706 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_1188367057124376907341846

null

[ "QM-22_Ethanol_21" ]

[ "DS_y315cvty4fgf_0" ]

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", "H", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0033904, -0.5939563, -0.0066228 ], [ 1.2594624, 0.28852, 0.041959 ], [ -1.1660288, 0.2859737, -0.0575116 ], [ 0.0044287, -1.4147828, 0.7136656 ], [ 0.0298925, -1.0502645, -1.0111431 ], [ 1.5024516, 0.8840658, 0.8543265 ], [ 1.0927911, 0.9696575, -0.8173155 ], [ 2.1367337, -0.2551167, -0.25824 ], [ -1.5582079, 0.3405891, 0.8167734 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_1012301295590174020311814

null

[ "QM-22_Ethanol_410" ]

[ "DS_y315cvty4fgf_0" ]

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", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0154191, -0.5376569, 0.0139681 ], [ 1.2946681, 0.231366, 0.0156959 ], [ -1.1496812, 0.313365, -0.0345617 ], [ 0.068749, -1.3089667, 0.757715 ], [ 0.1470085, -1.1233815, -0.8889125 ], [ 1.4197247, 0.8088577, 0.9172665 ], [ 1.1755474, 0.8974453, -0.7863476 ], [ 2.0761075, -0.4683622, -0.175868 ], [ -1.8972084, -0.1600518, 0.3336545 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "QM-22_Ethanol_90" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0083648, -0.5600116, 0.0000855 ], [ 1.2683908, 0.2554468, 0.0007852 ], [ -1.1431373, 0.3062095, 0.0174705 ], [ -0.0761665, -1.367938, 0.7458978 ], [ -0.1212754, -1.0634697, -0.9573144 ], [ 1.4621326, 0.9411848, 0.8279743 ], [ 1.4949655, 0.7396478, -0.9990892 ], [ 2.1500368, -0.4313031, 0.0980259 ], [ -2.0143805, -0.0992606, -0.0610906 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.020693, -0.5987876, -0.0483706 ], [ 1.2399408, 0.2864532, 0.0463224 ], [ -1.1573142, 0.2320386, -0.0299459 ], [ -0.2051082, -1.4493491, 0.6135746 ], [ 0.0308601, -1.1080203, -1.0689736 ], [ 1.2812855, 0.8216124, 1.0133416 ], [ 1.3008961, 1.0388879, -0.7776284 ], [ 2.2439706, -0.1978201, -0.008526 ], [ -1.0109035, 0.9922799, 0.5413375 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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1

Gaussian 16

B3LYP

null

[[-0.7669961261014822, 0.2970447127548705, 2.1864662926872374], [-1.162709501189567, -0.031110350589740786, -0.4560777396456], [0.8495902502622121, -0.2557785039147598, 0.25332567131454387], [-0.7551279130169992, -0.2586170020181543, -0.6890197035654773], [0.3310346991016782, -0.7010473250579408, -0.9305388682760469], [0.21001800641094104, -0.02428664228683401, 0.2671942028088465], [0.5729960935892259, 0.4810945752851188, -0.5370057888325985], [0.8180273854820752, 0.36210905424445566, -0.0306938318463079], [-0.09736254182911605, 0.13023666932006034, -0.06457068964551654]]

null

-4,217.43833

null

2.336055

1.01172

{"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

11437952098513828252830799823714006889751603442704082756264685767838180173141962041379370555881204750721026632684317261563086073027909034379662489550483242

PO_1143795209851382825283079

null

[ "QM-22_Ethanol_271" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

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CO_3864194087877378121566183

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0138203, -0.599358, -0.0374487 ], [ 1.206341, 0.2882871, 0.0180125 ], [ -1.1597159, 0.2661064, -0.0483286 ], [ 0.0409063, -1.3623393, 0.7553589 ], [ 0.0802793, -1.1987177, -0.9713271 ], [ 1.2659769, 0.7477238, 1.071883 ], [ 1.2002423, 1.1091133, -0.7203966 ], [ 2.1894036, -0.2355592, -0.1573158 ], [ -1.1478686, 0.686133, 0.808477 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

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PO_7385289668904076007757491

null

[ "QM-22_Ethanol_371" ]

[ "DS_y315cvty4fgf_0" ]

2025-07-01T18:30:24

8837397889771798596094436670573272961379357548245110873368637661504966383824458507530984552646466449584007970517972381775929190864226667046363403797112535

CO_8837397889771798596094436

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ -0.0573917, -0.5484317, -0.0046242 ], [ 1.3155162, 0.2553192, -0.024663 ], [ -1.138602, 0.2780637, 0.0504573 ], [ 0.1011523, -1.0255957, 0.9731326 ], [ -0.1370015, -1.2712855, -0.8766324 ], [ 1.3013762, 0.8715297, 0.8621435 ], [ 1.4577546, 0.9046053, -0.9149458 ], [ 2.1599874, -0.4239992, 0.0709063 ], [ -1.8017527, 0.0281369, -0.5684427 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "QM-22_Ethanol_30" ]

[ "DS_y315cvty4fgf_0" ]

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", "O" ]

3

11,011

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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

A6B2C

[ 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "H", "O" ]

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

3

9

[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]

[ [ 0.0343636, -0.5554432, -0.0360812 ], [ 1.2739071, 0.2334025, 0.0012148 ], [ -1.1653672, 0.3097802, -0.0334012 ], [ -0.0176784, -1.2009201, 0.9136514 ], [ -0.1204109, -1.2131519, -0.8789738 ], [ 1.1952346, 0.8095324, 0.9484978 ], [ 1.4356208, 0.9541521, -0.7917665 ], [ 2.1831816, -0.3977781, 0.0828112 ], [ -1.7767999, -0.0385314, 0.6479217 ] ]

[ false, false, false ]

[ 0, 0, 0 ]

0

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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

-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

[ "QM-22_Ethanol_64" ]

[ "DS_y315cvty4fgf_0" ]

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

99,099

0

11,011

0

11,011

-4,216.577518

0.773354

0

2025-07-01T14:31:13

[ [ 0, 0, 0 ] ]

[ 0 ]

2025

[ 0.2222222222222222, 0.6666666666666666, 0.1111111111111111 ]

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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QM-22_Ethanol

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Number of unique molecular configurations

Number of atoms

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