Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.675466,
1.260194,
-0.024504
],
[
-2.336261,
0.425987,
1.328028
],
[
-2.810779,
-0.067017,
-0.361842
],
[
-1.976084,
0.250869,
0.293351
],
[
-0.747828,
-0.714996,
0.172013
],
[
-0.586041,
-1.301447,
1.00103
],
[
0.592065,
1.09301,
-0.758336
],
[
0.424281,
0.054213,
-0.115418
],
[
1.75441,
-0.720858,
0.355615
],
[
2.011967,
-1.336849,
-0.534235
],
[
2.594499,
-0.021206,
0.54104
],
[
1.667145,
-1.365976,
1.209611
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
2929770927372927809866125619998145869321707591590510422271558756658944953252732710592627924715728576999344324773997818391076339579723294066774817297302168
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.33614605257047203, 0.22630851726520534, 0.3736327394794324], [-0.15663161635760403, 0.6972832297469176, 0.06623162241253908], [-0.23751852789093011, 0.16089964792611391, -0.27541659133661434], [-0.5866743634352938, 0.7344613842533351, 0.17802319626724397], [0.7420718501827261, -3.5503852001951453, -0.11698520263084347], [0.23412467146295837, -0.2572131795865842, 0.3528068023077877], [1.5505810110463536, 1.356257019511427, -0.9530051693878779], [-2.5515115469625593, 1.0774979938139315, -0.32519315228019957], [0.6771257794474491, -1.0047357688809015, 1.568835844863474], [-0.14840408562312715, -0.04478862043580864, -0.338717155924996], [0.4416641342401383, -0.017843457280396786, 0.2180809865307284], [0.3737355836136133, 0.6207157718491919, -0.7458256610803312]]
| null | null | null | null | null | -6,758.287875 | null | 3.628993 | 1.307808 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
11760632638550190875247177021876569905483113835983899436911577037863211119684923048583996830092492248185499936410609496464032043021368646659412652649019471
|
PO_1176063263855019087524717
| null | null | null |
[
"QM-22_N-methyl_acetamide_5079"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
470582713649776565121129838104451440789448746198476978616800744527325070560789571749838462445589809543301215516893140409675509545168979744825984595515847
|
CO_4705827136497765651211298
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.326416,
1.095064,
-0.033635
],
[
-2.625272,
-0.145869,
1.067286
],
[
-2.469045,
-0.578297,
-0.650274
],
[
-2.043444,
0.03466,
0.154613
],
[
-0.604798,
-0.282391,
0.459662
],
[
-0.568276,
-1.1673,
0.926693
],
[
0.597871,
1.085882,
-0.757433
],
[
0.508895,
0.071591,
-0.106563
],
[
1.648917,
-0.877788,
0.225965
],
[
2.004516,
-1.325142,
-0.694739
],
[
2.471589,
-0.244752,
0.601005
],
[
1.390544,
-1.669896,
1.003551
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
5114283996380515033015191163503581087347959393399273441303563607290750319692230465751480191540565432727333811489106806579223587544362535329731552211903995
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.9997992504402152, 0.23664435275039195, 0.31562864780137023], [-0.07816154197753059, 0.49534877228260005, -0.19761500382871713], [-0.1910844013082261, 0.14603867053696504, 0.21026483233297535], [-0.4545710730798489, -0.9054911793962737, -0.5317555957826604], [5.1165470975699145, 1.4623407439190885, -1.541119350701705], [0.001028441341809613, 0.5058388739690581, -0.3643253453360554], [-0.7966306633657262, -1.0689619306769118, 1.2454938869985317], [-1.6972367463884044, -0.6527002975794709, 0.6334170224205407], [-0.32138791931550403, -0.09050283807924593, -1.0372345152820852], [-0.1740122750341865, 0.4345164669145614, 0.44855469123026265], [-0.0672086416872582, 0.21612694798129017, -0.07301933526848252], [-0.33486050089321, -0.7791471605549628, 0.8933041494958297]]
| null | null | null | null | null | -6,758.405743 | null | 5.540085 | 1.349877 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
6400047977220729770381025746730126549789733304442810103243744309190864605848253764803243984485137120349333257945419216914362622695530189784955648033398168
|
PO_6400047977220729770381025
| null | null | null |
[
"QM-22_N-methyl_acetamide_5100"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
7541124209051396095189005485074369187377265004914980624894922493064644492348507615856121348997062012319677747854459006953378801454715029596515592770280128
|
CO_7541124209051396095189005
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.36453,
1.052884,
-0.069745
],
[
-2.663679,
-0.208093,
1.021383
],
[
-2.409606,
-0.60765,
-0.677594
],
[
-2.037348,
0.028751,
0.138764
],
[
-0.608083,
-0.262037,
0.514946
],
[
-0.548993,
-1.212535,
0.880123
],
[
0.608424,
1.092668,
-0.763748
],
[
0.493012,
0.077243,
-0.120431
],
[
1.647805,
-0.88932,
0.220496
],
[
2.018491,
-1.333164,
-0.722983
],
[
2.471104,
-0.269467,
0.578056
],
[
1.386784,
-1.705544,
0.959174
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
5630604326325872233603461434413919235118772581982136532412089280222637380178501597809508934015815848908438528718751105665742529475279732692739841157498362
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.9903375900955667, -0.4018634543121063, 0.25201955081044564], [-0.2684231902123089, 0.2652350220526992, 0.023294196391987734], [-0.25654469271440794, 0.08834311126144574, 0.22682273793611013], [-0.06036950676422428, 0.23890692370237307, -0.9301737715997045], [4.180614054456076, 1.5232244713542176, -0.9694602308568318], [0.22106346642197627, -0.2591672181360225, -0.1538548247347181], [-0.42654604651553696, -0.7714852725584812, 1.1181214268154112], [-1.9379948645060345, -0.2034771194770319, -0.03594402489624597], [0.021802956446363795, 0.1968950948894504, 0.3284327425068999], [0.13148622555035902, 0.10659794507856639, -0.13158906968453998], [-0.30462432544400736, -0.03198452573027897, -0.3493615238127255], [-0.3080181818719791, -0.7546188345528035, 0.6253951799544256]]
| null | null | null | null | null | -6,758.45411 | null | 4.553855 | 1.098537 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8482081913495128815907717698036552495144596537823488471784444254355335386524586404462722230391016392269908524439752133176561042384647043106460557210976667
|
PO_8482081913495128815907717
| null | null | null |
[
"QM-22_N-methyl_acetamide_5102"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
4408738445546021559641442927312091904537875486379198266095265968158673709011407762768532567870248983588846176191999137083109842245195042626871292574184178
|
CO_4408738445546021559641442
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.882269,
0.264866,
0.125672
],
[
1.981043,
-1.226341,
-0.226643
],
[
1.936756,
0.10362,
-1.360984
],
[
1.947102,
-0.125175,
-0.290232
],
[
0.796061,
0.499042,
0.355501
],
[
0.866283,
0.51066,
1.363542
],
[
-1.394837,
0.968541,
-0.123484
],
[
-0.540449,
0.101342,
0.035109
],
[
-0.874615,
-1.379618,
0.006053
],
[
-1.904316,
-1.494215,
-0.342809
],
[
-0.806052,
-1.759743,
1.035743
],
[
-0.218489,
-1.986059,
-0.622039
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9744258121210374489238257401498566647714030002701283880586152517933683248141118882011053599224389024798877228722109425321836666448329196052687979574492969
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.0284364031010358, -0.16110533619447584, -0.12762957051857296], [-0.09317678556795093, 0.27649645474551443, -0.17308667782655784], [-0.004422297769781335, -0.22013786921434764, 0.2295481074919056], [0.44922317810243895, 0.48043637282636076, 3.5995446963336454E-4], [-0.19596949768182176, -0.2589615298676605, 0.2656978206565135], [-0.23787848236056347, -0.2071795083075465, -0.4517428593898724], [-0.7840322569285585, 1.1603903659637864, -0.32390760060293755], [0.7591439764567658, -1.0185168828611502, 0.42690600098517034], [0.3309524237943335, -0.2999449173387736, 0.11600818335612435], [0.18378246778137783, 0.07440773107992549, 0.03249874640118377], [-0.06839134923033927, 0.12017337079045327, -0.12089327972971999], [-0.3082752922074315, 0.05311899530446652, 0.1280409470552968]]
| null | null | null | null | null | -6,758.068897 | null | 1.437403 | 0.537894 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
7061547962950614096192915813189324804454686938533455982130693288028423167989310322384380759132145316149751129429672922051416901356904514146540693190793639
|
PO_7061547962950614096192915
| null | null | null |
[
"QM-22_N-methyl_acetamide_5136"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
11800125076385011844805508339736350558450963067571937071383838775252148929278942647616362701689550854805757697655693198325964602232025106358384132894923557
|
CO_1180012507638501184480550
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.865305,
0.253371,
0.179516
],
[
1.902966,
-1.229682,
0.295728
],
[
2.009123,
-0.376489,
-1.266789
],
[
1.949873,
-0.236049,
-0.177422
],
[
0.768212,
0.512277,
0.237626
],
[
0.819411,
1.555116,
0.078487
],
[
-1.44961,
0.930228,
0.059494
],
[
-0.524979,
0.135439,
0.04206
],
[
-0.79663,
-1.324606,
-0.127194
],
[
-1.757873,
-1.374143,
-0.643256
],
[
-0.940326,
-1.790114,
0.859467
],
[
-0.072718,
-1.938404,
-0.659333
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
4809030120421137235933170100784510060158436384208484846012064915181404621242867906720060263436049495680475779875342448686240408977180118308787443840572463
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.0459713279788897, -0.13709123086322142, -0.02303708605653533], [-0.1944782577361978, 0.020877359238735144, 0.07800727577625913], [-0.11693378056375299, -0.014706711187877466, 0.20501978148974634], [0.45364547587222026, 0.42520907277118447, -0.33830577938827217], [-0.8087662711990795, -2.3963711705505792, 0.4775567370692938], [-0.13616563365559278, 1.3021610049322414, -0.47262021862860765], [0.07569328275718752, -0.5029592382119912, -0.015632308395506115], [0.1947867901387407, 0.4582734619103635, 0.04972513887649478], [0.6999571772356226, 0.6447812992475369, -0.1497924814345701], [0.21324731222422322, 0.20357996361121286, 0.10232991351005649], [0.0014398178785334581, 0.020208872366558894, -0.16300795267682364], [-0.429219994004242, -0.025145390807245035, 0.24955129159010256]]
| null | null | null | null | null | -6,758.748399 | null | 2.573861 | 0.68444 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
3440943194074933004234128426652151769435582635671901939241631864578906833286809453853300067468172898576972818194562592511581254647287907427256397033621076
|
PO_3440943194074933004234128
| null | null | null |
[
"QM-22_N-methyl_acetamide_5162"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
1134106606458832262325499868987957147273789804924078353052623537602144527551186689593287909578969807293382112527716387233116574505757205569956630107905625
|
CO_1134106606458832262325499
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.887768,
1.065752,
-0.365765
],
[
-1.6832,
0.811395,
1.276428
],
[
-2.932626,
-0.125407,
0.359935
],
[
-1.883991,
0.23896,
0.356519
],
[
-0.764567,
-0.662832,
0.004317
],
[
-0.671183,
-1.457669,
0.658309
],
[
0.513097,
1.069082,
-0.701865
],
[
0.448462,
-0.016695,
-0.160112
],
[
1.748303,
-0.686391,
0.42549
],
[
1.999026,
-1.607955,
-0.161709
],
[
2.589741,
0.016836,
0.336519
],
[
1.560293,
-0.925354,
1.449218
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
5031346301720708471424322839145486447009093255203355028251437463890322799724374564199302186037165817350443865096090587145345702492443591826672993338786932
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.08566916377274075, 0.17704617699252487, 0.4345164669145614], [0.06628304447962954, 0.39528142972452474, -0.516843196326421], [-0.6916268023669647, 0.7275194051961202, -0.028899201704850122], [0.03306438913917906, -1.2047161877957806, 0.5664654910687348], [0.5770070148222833, 0.8061951678445556, -1.3398019580424732], [0.22049782368398102, -0.37759223864539937, 0.40541157694134944], [-0.06623162241253908, -0.3479731280012825, 0.11096882078125725], [-1.2918251694470548, -0.28842637431050594, -0.03738384277477943], [0.8670788952796846, 0.017534924877853898, 2.013790991397403], [0.15472899987525626, -0.35085276375834945, -0.46809507672464534], [0.22173195329415255, -0.026636630752868977, 0.03152172712646464], [-0.0033424343608812416, 0.46938062840190736, -1.1705719352477013]]
| null | null | null | null | null | -6,758.523038 | null | 2.192598 | 0.975805 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
2750442922306098275093407422652833128381268936385311412907108135326636197363144057529004792911957596270068095198312879284467176284786142194884212419313276
|
PO_2750442922306098275093407
| null | null | null |
[
"QM-22_N-methyl_acetamide_5043"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
8843047105570462617181418697627547890731179771009690324818511586913654066426710432846562116980111784518632164410910119311802125259693563088791649090169081
|
CO_8843047105570462617181418
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.434883,
1.187406,
-0.148775
],
[
-2.058069,
0.354916,
1.383741
],
[
-2.796375,
-0.037174,
-0.229367
],
[
-1.894061,
0.290194,
0.30595
],
[
-0.771334,
-0.657355,
0.099747
],
[
-0.68606,
-1.422222,
0.78984
],
[
0.516413,
1.028723,
-0.700431
],
[
0.482392,
-0.051572,
-0.125081
],
[
1.709268,
-0.653483,
0.36208
],
[
2.117053,
-1.306219,
-0.417995
],
[
2.374828,
0.238776,
0.441036
],
[
1.731872,
-1.224134,
1.315314
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
8816410430960849980760158569908675285353775262063549419981400564783152442871806493019293916282557268644088429574066233711738560670302498347945366060800978
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.8407507969293586, -0.3043672151085549, -0.2890948611826822], [0.39517858559034374, -0.42839724093079423, -0.2300623281628104], [0.05697565033625256, -0.0818125087409547, -0.035841180762065016], [-1.1578192626092625, 0.7158980180336716, 0.6698752679876914], [-1.1418269997441226, 0.6425701503626462, -0.8708841282443802], [0.34730464112910625, -0.4136391076758264, 0.4535426317380393], [-0.3292040735132571, -0.19591807561473126, 0.25577336170805076], [3.004899912499327, -0.9618497649274405, 0.27382250725680946], [-2.13221601190678, 0.33069531345888104, -0.5635858553116678], [-0.25520771897005545, 0.18820476555115917, 0.1474784884154985], [-0.0765160358306352, 0.7164122387045764, -0.08494925483347403], [0.4478862043580865, -0.2082593717164466, 0.27325686451881415]]
| null | null | null | null | null | -6,758.496612 | null | 3.166948 | 1.080442 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
10867131786641644884716118146140208660628413695778639257714050929182389472219167892491371694219395180341587744975532341344323030858299200329867628411280654
|
PO_1086713178664164488471611
| null | null | null |
[
"QM-22_N-methyl_acetamide_5072"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
10063237046847026239683702909767121909596565483222934784571021730601619611360929978772355708465332907460554450368255153123598281887632342666771805012971732
|
CO_1006323704684702623968370
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.886502,
0.272897,
0.006261
],
[
1.942462,
-1.210012,
-0.333083
],
[
1.77845,
0.252013,
-1.378965
],
[
1.907749,
-0.099752,
-0.337963
],
[
0.800782,
0.46605,
0.461373
],
[
0.923636,
0.23541,
1.438358
],
[
-1.365106,
0.977191,
-0.214201
],
[
-0.555724,
0.127051,
0.064829
],
[
-0.861553,
-1.394149,
0.032819
],
[
-1.941855,
-1.498978,
-0.155282
],
[
-0.626644,
-1.847684,
1.01303
],
[
-0.263797,
-1.912468,
-0.740452
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
2525522512787011039760189600761421545834727784885485692166328908324961897088689685234491589452383055604180888240622152815886254903509759545723204941255150
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.19134151164367846, -0.09621068752628929, -0.17390943090000555], [-0.12032763699172473, -0.0220600667818162, 0.11045460011035244], [-0.10001592049098484, 0.16614469876934296, -0.08016700259405933], [0.6677155411698913, 0.06011239642877188, 0.13524003644796412], [-0.31388029752029384, -0.6812909668817781, 0.4352877979209187], [-0.012392718168805836, 0.15076950070928927, -0.4591990591179922], [-0.18352535744592544, 0.2651321779185182, -0.16254515407300935], [-0.5340695888017319, 0.8793173472472191, 0.13092058281236374], [0.47709393846547943, -0.8024927790140409, -0.06648873274799148], [-0.12690966157930622, 0.23376471699332502, 0.1474784884154985], [-0.08860022159689815, -0.03908077098876529, 0.09183981182359843], [0.14285050237735525, -0.1129228593306955, -0.10726643195074265]]
| null | null | null | null | null | -6,758.022487 | null | 1.037097 | 0.47236 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
12478565273753578271712891201807631393843660582630435949068956298404042795067779546984528815674197356552527513689731917083446429870318823728168833817884382
|
PO_1247856527375357827171289
| null | null | null |
[
"QM-22_N-methyl_acetamide_5111"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
11591568193203043067984179146970275320573742099869341219725760306439884587632307190914780518907245607817308136658671994195191437518532017075682292157419661
|
CO_1159156819320304306798417
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.886526,
0.26332,
0.130589
],
[
1.977175,
-1.235046,
-0.213018
],
[
1.937293,
0.079879,
-1.371201
],
[
1.949262,
-0.132491,
-0.285886
],
[
0.802956,
0.510426,
0.348957
],
[
0.872795,
0.572667,
1.373891
],
[
-1.401006,
0.96453,
-0.116709
],
[
-0.539384,
0.105358,
0.037133
],
[
-0.87496,
-1.382727,
-0.000038
],
[
-1.907581,
-1.482276,
-0.372826
],
[
-0.833257,
-1.779323,
1.029611
],
[
-0.228314,
-2.024067,
-0.626168
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9655259126146649566795919507919127736876463129947427417601447263952092088605350110263141572945455297894206805328807658107630615500073482489271747902862849
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.0656145576074533, -0.08320090455239769, -0.024014105331254462], [-0.08340659282075961, 0.20491693735556535, -0.22044640161689052], [-0.03460705115189348, -0.1801829230850442, -0.12089327972971999], [0.3459676673847538, 0.39121908642437675, 0.20553400216065112], [0.04334880255727519, -0.18614788286753994, -0.39271032637000064], [-0.18722774627644004, -0.1530320716612704, 0.3882366065331289], [-0.7847007438007346, 1.0860854790180419, -0.36134286544480754], [0.49971964798529095, -0.806555122314189, 0.37851783585302806], [0.41271351046819765, -0.01264982850425824, 0.3595430930966407], [-0.07163093945703954, 0.04154903020910836, -0.10443821826076619], [-0.0589811109527813, -0.004370875702690855, -0.007661887996481616], [-0.14228485963935994, -0.2986079435944211, -0.09888463501499428]]
| null | null | null | null | null | -6,758.083197 | null | 1.38777 | 0.46592 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
4289228565880469805085252332632699925371682091307316462172447455738523599189606759923594398624165656582567527045031354098056819086632247748418169240763029
|
PO_4289228565880469805085252
| null | null | null |
[
"QM-22_N-methyl_acetamide_5138"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
5928322767197284185372121446920908989075294519849189721984809669465512251335648911500265326672734009122479460713643281734039149972111166244815436135707878
|
CO_5928322767197284185372121
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.837693,
0.312787,
0.144687
],
[
2.02628,
-1.218579,
-0.247604
],
[
1.930948,
0.217555,
-1.361243
],
[
1.929144,
-0.117097,
-0.307366
],
[
0.784755,
0.469317,
0.381048
],
[
0.899049,
0.375387,
1.387265
],
[
-1.36599,
0.965296,
-0.142687
],
[
-0.559264,
0.108471,
0.020563
],
[
-0.879159,
-1.363713,
0.024376
],
[
-1.922966,
-1.568344,
-0.262084
],
[
-0.692962,
-1.733981,
1.048732
],
[
-0.148026,
-1.879714,
-0.623566
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
10418927071448180317627791776997483140525257049299860768997061209045150177942389610352541399952696959982886823358931549365143419252706319186847961188276269
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.026070988014873685, 0.03964641372676058, 0.02144300197673043], [0.026122410081964167, 0.11683093642957203, 0.1490211504282129], [0.04242320534964653, 0.2534079466218886, -0.04823389893087085], [-0.04376017909399903, -0.2120646046811422, -0.02298566398944485], [-0.4917492275862665, -0.3192796145647943, 0.059289643355324176], [0.09621068752628929, -0.09430807104394151, -0.19818064656671242], [1.3826365399288436, -1.1468663623189899, 0.36442818947023636], [-0.9513082411738919, 0.875357848081252, -0.633982665158536], [-0.1987977113717982, 0.2220919077637859, 0.1796172803470489], [-0.1944782577361978, -0.015272353925872752, 0.08484641069929307], [0.06417473972891985, 0.07913856125224972, 0.0255053452768784], [0.294956976830997, 0.2016773471288651, 0.01990033996401601]]
| null | null | null | null | null | -6,758.021607 | null | 1.832974 | 0.487316 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
1057219176490588558958714195387053152179290532672858891819517939072980794218314334091704399624495225694792106150959611930553223255414578668074079520567154
|
PO_1057219176490588558958714
| null | null | null |
[
"QM-22_N-methyl_acetamide_5129"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
6004330519408180333157270970708723158541766106454618944348893077202278029917757744883574558269703204964563453710664688589701601764853516794737413903094034
|
CO_6004330519408180333157270
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.817598,
0.309719,
0.209367
],
[
1.954419,
-1.213151,
0.432648
],
[
2.06991,
-0.465721,
-1.232924
],
[
1.945543,
-0.271961,
-0.141915
],
[
0.760378,
0.538992,
0.205873
],
[
0.804375,
1.366895,
-0.377374
],
[
-1.462298,
0.954813,
0.114949
],
[
-0.541824,
0.128235,
0.030624
],
[
-0.764705,
-1.330392,
-0.156395
],
[
-1.727441,
-1.39096,
-0.693489
],
[
-0.95024,
-1.812381,
0.825592
],
[
0.034744,
-1.874099,
-0.702425
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
11451610992573869166311203061519131496438656782558988924300896883036893680359752501861415479625978519037281691367477540184648943376799699597559100688887558
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.0095645044788294, 0.14413605405461724, 0.1604882713893901], [0.04293742602055134, -0.022779975721082927, 0.20897928065571333], [0.11189441798888589, 0.0951308241173892, -0.3103321748910507], [0.04951945060813286, -0.1326175110263496, -0.44685776301627683], [-1.0569805890448296, -0.2546420762320602, 1.2786096982048014], [-0.21890373960417614, -1.0281842314741605, -0.635165372701617], [-0.9809787738850992, 1.0533296222814055, 0.48758404015193757], [1.1634756899892151, -0.7623835666834661, -0.8413164396673538], [0.949508468825725, 0.8393109790508251, 0.1360627895214118], [-0.16167097893247115, 0.29505982096517797, 0.04998224921194719], [-0.22759406894246736, -0.010695789954819974, 0.1439817878533458], [0.322879159261128, -0.21381295496221855, -0.23186210051097725]]
| null | null | null | null | null | -6,758.461229 | null | 1.67836 | 0.802508 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
13258257658818695720881458787613002207969366451944773426444464143641212723671510460103183362729547514225863778818047737233030045044296996976000721550317110
|
PO_1325825765881869572088145
| null | null | null |
[
"QM-22_N-methyl_acetamide_5167"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
3118623301138919821603489509654961653239941876901841753653426193283511158557381604270965088297429543341076479716619638005493847083246360768262405366058110
|
CO_3118623301138919821603489
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.836161,
0.285051,
0.199886
],
[
1.930144,
-1.20793,
0.379985
],
[
2.045511,
-0.426766,
-1.24706
],
[
1.9486,
-0.25788,
-0.157368
],
[
0.759802,
0.523404,
0.222363
],
[
0.80236,
1.451267,
-0.232926
],
[
-1.459146,
0.946341,
0.093562
],
[
-0.531217,
0.130031,
0.033513
],
[
-0.77424,
-1.325243,
-0.144032
],
[
-1.740599,
-1.372506,
-0.669724
],
[
-0.950669,
-1.800401,
0.83169
],
[
-0.00877,
-1.907609,
-0.685939
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
6858744798097661489394503991442860757272331029937505411095401901492682622088481172237380420802741294694319793501530769151399151269691145697715528088682078
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.01439817878533458, -0.038566550317860486, 0.07296791320139204], [-0.07564186069009704, 0.32786709976890455, 0.03974925786094154], [0.014449600852425061, 0.08896017606653152, -0.06309487632001975], [0.3629369495246124, -0.1580714342361375, -0.3366088511742863], [-1.2919794356483263, -1.4709282291231989, 1.3669013873991567], [-0.2040427622150272, 0.015632308395506115, -0.9651921992883218], [-0.8481041525232973, 0.6610820945152192, 0.3447335377745822], [1.2420486085034694, -0.41867847025069344, -0.5536099742961146], [0.9373728609923716, 0.8539148461045216, 0.26333240557035137], [-0.07250511459757772, 0.28971192598776796, 0.07811011991044009], [-0.12084185766262953, 0.07852149644716394, -0.1734980543632817], [0.0714766732557681, -0.22975379576026753, -0.07415062074447308]]
| null | null | null | null | null | -6,758.59386 | null | 2.387731 | 0.75498 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
6202981910122258404418651842940871899181953603703075079179220568167346755576807776131130423260317786529885249847605688522811842286442660886195508820795509
|
PO_6202981910122258404418651
| null | null | null |
[
"QM-22_N-methyl_acetamide_5165"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
4831918306939019997621235919452628606589567327798980077231079105629234373535452079628001215888846863922675510290067385679635578997419097166536947656182548
|
CO_4831918306939019997621235
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.805297,
1.176,
-0.063309
],
[
-2.517404,
0.061619,
1.246672
],
[
-2.736801,
-0.306999,
-0.467644
],
[
-2.022272,
0.149052,
0.260182
],
[
-0.746013,
-0.557081,
0.262832
],
[
-0.618527,
-1.103562,
1.128028
],
[
0.604763,
1.103287,
-0.777654
],
[
0.506513,
0.102889,
-0.087388
],
[
1.738148,
-0.789815,
0.301025
],
[
2.015362,
-1.412844,
-0.577082
],
[
2.640928,
-0.220686,
0.595602
],
[
1.441099,
-1.488827,
1.048015
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
4648111897376700196348717537879983819782670247426352854833297914667332324233981891081379928628489422125027880483066344340273014353262948402678325228074916
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.3554293277294022, -0.24610601309504038, -0.1984891789692553], [-0.21622979211547114, -0.42284365768502236, 0.09970738808844197], [-0.33172375480069066, -0.18033718928631565, -0.11456836547759087], [0.13061205040982085, 0.29187165280556815, 0.6558370436719901], [-1.950644693010293, -0.5326811929902889, -0.7899972167110542], [0.016095106999320444, -0.05985528609331947, 0.6855075763831976], [0.4861956443404945, 0.3782093034504852, -0.649512129419861], [0.4445437699972052, 1.2703821674703244, 0.3067840522618075], [0.442281199045224, -0.8498525028043736, 1.1640927547943007], [0.11282001519651455, -0.3407740386086152, -0.04180614054456077], [0.442384043179405, -0.06787712855943445, 0.026070988014873685], [0.06797997269361541, 0.7609437488049327, -1.1375075461085224]]
| null | null | null | null | null | -6,758.617291 | null | 2.170912 | 0.908966 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8743947407971196640525920640889461061209149660899386648502769216228802033745116508531274471105356405581419459260444283228421544336804421034315566218474066
|
PO_8743947407971196640525920
| null | null | null |
[
"QM-22_N-methyl_acetamide_5088"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
3807300103280618515889121326315140536554537571977361784530521383042973793619914127021701553063682190854532871249446559007083625878959916156480897006665503
|
CO_3807300103280618515889121
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.362527,
1.037765,
-0.093326
],
[
-2.677953,
-0.245743,
0.998925
],
[
-2.374795,
-0.624606,
-0.696216
],
[
-2.03407,
0.025761,
0.132372
],
[
-0.616362,
-0.254107,
0.544206
],
[
-0.543147,
-1.233182,
0.861113
],
[
0.614349,
1.097156,
-0.768421
],
[
0.488486,
0.080569,
-0.127526
],
[
1.64728,
-0.895379,
0.217665
],
[
2.023947,
-1.340814,
-0.736758
],
[
2.476424,
-0.282042,
0.573013
],
[
1.391721,
-1.706821,
0.922279
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
851539703271208569192673876962307331153961281835497638365289825121990686779078950000077415555126011466626482395615974625743676187958976445936681309990630
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.8811685416624763, -0.6315658280052833, 0.18311398090920156], [-0.3089952011466982, 0.07003685537723463, 0.15781432390068512], [-0.29423706789173026, -0.07337928973811589, 0.09482229171484631], [0.1344687054416069, 0.8950010777098156, -0.9212777539930513], [3.1171028628907558, 1.531400580021604, -0.4305569677485945], [0.338717155924996, -0.6879244135364501, -0.08392081349166441], [-0.23057654883371523, -0.5053760753652438, 0.9557819610107636], [-1.6268399365415362, -0.0016455061468953805, -0.5239394415849072], [-0.1384282046075739, -0.23078223710207713, 1.282209242901135], [0.25572193964096024, -0.07661887996481616, -0.3985724420183155], [-0.2689888329503043, -0.0473083017232422, -0.3684391107032939], [-0.10006734255807534, -0.24302068906961152, 0.05615289726280487]]
| null | null | null | null | null | -6,758.499622 | null | 3.499557 | 1.05545 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
9115600291580980370160868880408136654282906799634766418854540041983454926280207891969910025415328609036535772401390959416694288649021006788002571841413713
|
PO_9115600291580980370160868
| null | null | null |
[
"QM-22_N-methyl_acetamide_5103"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
10424088933881987964264999817252696463336034775302761157764271089219787497797835206810880328931398247644871672094564419430866767145245594778866780855410058
|
CO_1042408893388198796426499
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.810108,
0.337647,
0.14978
],
[
2.051964,
-1.223037,
-0.317667
],
[
1.902163,
0.22959,
-1.374535
],
[
1.915405,
-0.110546,
-0.318789
],
[
0.792159,
0.455901,
0.406898
],
[
0.894789,
0.31838,
1.426718
],
[
-1.370502,
0.9823,
-0.166886
],
[
-0.553795,
0.099635,
0.02817
],
[
-0.874682,
-1.358947,
0.035077
],
[
-1.906642,
-1.625339,
-0.238953
],
[
-0.624609,
-1.755085,
1.040288
],
[
-0.183076,
-1.891804,
-0.653009
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
7310942360076872639694743816727899133085410318588423954845842171065346392247155284487462913758107400571041573341258406393267871702969502122879043515481475
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.10808918502419032, 0.19494105634001213, 0.23957541057454934], [0.18532512979409224, -0.24255789046579723, -0.08623480651073605], [0.07841865231298299, 0.08062980119787365, -0.21309304602295182], [-0.5033191926816246, 0.007456199728119695, 0.013729691913158332], [0.14938110489784628, -0.12259020794370586, -0.423974943161013], [0.034555629084802995, -0.09117132495142219, 0.5199799424189403], [-0.4174957627076123, 0.7305533071544585, -0.011261432692815262], [0.6050834634536858, -1.1604417880308768, -0.2582416209283938], [-0.35229258163688293, 0.9522852604486113, 0.3029273972300215], [-0.030544707851745505, -0.29176880867138716, -0.07235084839630627], [0.17329236609491977, 0.0047822522394147, 0.10855198362800464], [0.18511944152573032, -0.061603636374395816, -0.11657382609411962]]
| null | null | null | null | null | -6,758.005023 | null | 1.333956 | 0.529412 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
807672747163944494928431633021798582177921923857847869724487072820011165231623627306794877847532328803008868035127688012917078107576398050732082156604000
|
PO_8076727471639444949284316
| null | null | null |
[
"QM-22_N-methyl_acetamide_5123"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
12387585065873606657325132221541679849924565629163815882297048915561713099906118434229102343613312649855382105189907567842183895760807399680543921304036092
|
CO_1238758506587360665732513
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.887728,
0.264638,
0.13398
],
[
1.977036,
-1.244229,
-0.201686
],
[
1.938174,
0.072021,
-1.375194
],
[
1.94969,
-0.136858,
-0.284009
],
[
0.806396,
0.516415,
0.346089
],
[
0.88022,
0.607147,
1.374229
],
[
-1.403037,
0.961053,
-0.112848
],
[
-0.539829,
0.108874,
0.037453
],
[
-0.875843,
-1.384159,
-0.003647
],
[
-1.908704,
-1.477292,
-0.386144
],
[
-0.845577,
-1.789535,
1.027268
],
[
-0.229507,
-2.038154,
-0.627065
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
6959444828333493043730622321958290780442206195386118084519500186957714046886322242306902288809736225515786339969316834429061484490179059332770875491770639
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.13667985432649757, -0.019643229628563606, 0.040674855068570194], [-0.06977974504178223, 0.022471443318540042, -0.20208872366558894], [-0.0480796327295994, -0.12408144788932982, -0.2773706298860526], [0.254950608634603, 0.41055378365039746, 0.23736426168965866], [0.15873992110831375, -0.13559999091759747, -0.530110089635765], [-0.14783844288513187, -0.10757496435328552, 0.6332113341521787], [-0.6090429626196527, 0.8577200790692172, -0.3403112400048009], [0.21314446809004228, -0.5136550281668112, 0.2837983882723627], [0.38674536658750497, 0.10299840038223274, 0.38479132803806665], [-0.15565459708288493, 0.03748668690896039, -0.14439316439006966], [-0.054455969048819004, -0.0908627925488793, 0.09734197300227986], [-0.06026666263004333, -0.43950440742233815, -0.18203411750030152]]
| null | null | null | null | null | -6,758.089266 | null | 1.105635 | 0.463164 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
6739441591733510396023448440567812936317554972138901324727011886532830097708513068747517604368902646855067842663630065750779710451151758882320352879793057
|
PO_6739441591733510396023448
| null | null | null |
[
"QM-22_N-methyl_acetamide_5139"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
608347264638086986563896979717766187635254525078160601233074016950299803582488154697605359592242343720803331845572168330019591394621787753874963525093203
|
CO_6083472646380869865638969
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.887059,
0.266245,
0.136826
],
[
1.97787,
-1.253723,
-0.187548
],
[
1.939716,
0.065903,
-1.375441
],
[
1.949814,
-0.141706,
-0.282401
],
[
0.809675,
0.522535,
0.343729
],
[
0.889729,
0.643168,
1.366058
],
[
-1.404537,
0.956827,
-0.108688
],
[
-0.540518,
0.112987,
0.037442
],
[
-0.877178,
-1.385702,
-0.007701
],
[
-1.907749,
-1.472844,
-0.39749
],
[
-0.857127,
-1.79849,
1.023611
],
[
-0.229784,
-2.046197,
-0.625505
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
5957569022718744511447261838265625315514681249871736862366661457798351594777873369127381740022595159459071491449806440479126666277289865502450147016569778
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.17041273033785287, 0.03270443466954569, 0.08464072243093114], [-0.051113534687937764, -0.16249373200591885, -0.1641392381528142], [-0.055124455920995255, -0.06674584308344386, -0.3228277371940375], [0.1921128426500357, 0.42572329344208926, 0.16419066021990472], [0.27834764916077176, -0.0334757656759029, -0.3604686903042693], [-0.11888781911319125, -0.0900400394754316, 0.5738188466626736], [-0.3445792715733108, 0.5365892700891656, -0.3018989558882119], [-0.13853104874175487, -0.14038224315701214, 0.1609510699932044], [0.3212850751813231, 0.10304982244932323, 0.3288955411107142], [-0.1530834937283609, 0.04329738049018471, -0.14264481410899332], [-0.054404546981728516, -0.16357359541481892, 0.16336790714645702], [-0.04103480953820355, -0.48645275467594684, -0.18527370772700177]]
| null | null | null | null | null | -6,758.101642 | null | 0.705554 | 0.392759 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
1375453813424659896962752701988063124509303700338008774591267514814622315100809757317884326140434710558593551325009220158689149455921463379126963299563014
|
PO_1375453813424659896962752
| null | null | null |
[
"QM-22_N-methyl_acetamide_5140"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
2064740757503871911643919554696236317449268817796557573040881391041146019801344714113386724188105014070126003201339448592954807748160856184344878047820987
|
CO_2064740757503871911643919
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.803558,
1.213059,
-0.044189
],
[
-2.520495,
0.21494,
1.262861
],
[
-2.785804,
-0.190986,
-0.414482
],
[
-2.00722,
0.187049,
0.274288
],
[
-0.745445,
-0.637766,
0.234242
],
[
-0.613222,
-1.150315,
1.090827
],
[
0.612015,
1.108546,
-0.779604
],
[
0.455893,
0.10234,
-0.095489
],
[
1.761951,
-0.765573,
0.322997
],
[
2.020105,
-1.398041,
-0.559105
],
[
2.656631,
-0.19533,
0.558772
],
[
1.477143,
-1.490287,
1.112824
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
7585421124704057914136479273106777565315312388283091697658677983590376615668700929101603358850357546496759641114350724698154519096771112745654783693310029
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.2986079435944211, -0.17848599487105835, 0.006839134923033926], [-0.628223393644402, 0.11251148279397163, 0.0900400394754316], [-0.293568581019554, 0.23139930190716287, 0.11996768252209135], [0.24662023376594516, 0.5830233966718696, 0.18295971470793015], [-0.0738420883419302, -3.0485058253920547, 0.4820304569061656], [-0.12598406437167756, 0.4014520777753824, -0.27377108518971893], [1.35548568850507, 0.9701801397960982, -1.0345091457262896], [-1.9306929309791865, 1.5885819186262187, 0.18954173929551169], [1.9790296740442381, 0.4302484353460515, 0.7332272546431635], [0.16259657614009979, -0.30153900141857853, -0.16449919262244758], [-0.0026739474887049934, -0.5111867689464681, -0.2565961147814984], [-0.39049917748511004, -0.2771135195506002, -0.06941979057214888]]
| null | null | null | null | null | -6,758.429088 | null | 3.087263 | 1.141022 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
339555445818964141955110711507926538887571331128140814195260227055255795491535391497807600634403976452236232364679672729567157921648937735610345211880165
|
PO_3395554458189641419551107
| null | null | null |
[
"QM-22_N-methyl_acetamide_5085"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
80646286546078130833342486319309904972561290999721455856710746164374866118735100182973944240644462776960077199266918010370553337995846082152123755100005
|
CO_8064628654607813083334248
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.882033,
0.24114,
0.16672
],
[
1.897386,
-1.249687,
0.235272
],
[
1.991896,
-0.342793,
-1.29139
],
[
1.948127,
-0.223467,
-0.188908
],
[
0.778188,
0.51623,
0.244733
],
[
0.84098,
1.54579,
0.324763
],
[
-1.443059,
0.921055,
0.036662
],
[
-0.522798,
0.137028,
0.047895
],
[
-0.815774,
-1.328191,
-0.115535
],
[
-1.780949,
-1.390128,
-0.632155
],
[
-0.932595,
-1.785501,
0.88988
],
[
-0.090876,
-1.954383,
-0.655345
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9286221856025648410592013176052325240141864868276841106899831036848928446411438649055562984029229312196440375170525896836694749184916540657552920798551334
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.19884913343888866, -0.0791899833193402, -3.5995446963336454E-4], [-0.21504708457239005, -0.2913574321346633, 0.0783672302458925], [-0.146141514671146, -0.13986802248610736, -0.07296791320139204], [0.19355266052856915, 0.750505069185565, -0.03614971316460789], [-0.15534606468034204, -1.2661655579689048, -0.24790578544320718], [-0.15802001216904704, 0.6872559266642739, 0.16203093340210453], [0.6634475096013813, -1.1626015148486768, -0.25207097287753616], [-0.5209055396265689, 0.838333959776106, 0.3583089634864691], [0.2210120443548858, 0.8578743452704887, -0.15483184400943723], [0.0797556260573355, 0.10392399758986137, -0.050136515413218626], [0.02195722264763524, -0.09492513584902727, 0.16043684932229962], [-0.18496517532445889, -0.2051226256239273, 0.05466165731718093]]
| null | null | null | null | null | -6,758.786933 | null | 1.36211 | 0.62663 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
2485131799159907441228527700109736524577854280403077692775641848363722963621051653432170544638599902431241054485603490387437640744350721419384304397156373
|
PO_2485131799159907441228527
| null | null | null |
[
"QM-22_N-methyl_acetamide_5160"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
3725669689121673198641083903592806870514479405022133772024224603447091743610666128831554000277435844736982573765776672768951203090612303260206828867024461
|
CO_3725669689121673198641083
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.772727,
1.058702,
-0.397626
],
[
-1.700268,
0.794352,
1.312816
],
[
-2.951494,
-0.01876,
0.349872
],
[
-1.892942,
0.266092,
0.363572
],
[
-0.770363,
-0.685324,
0.006403
],
[
-0.739645,
-1.531264,
0.558484
],
[
0.493997,
1.070147,
-0.697075
],
[
0.460637,
-0.030567,
-0.181195
],
[
1.770507,
-0.679152,
0.435016
],
[
2.062692,
-1.567721,
-0.147584
],
[
2.607566,
0.057386,
0.336803
],
[
1.552705,
-0.961443,
1.487902
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
6977164909574059648502515181002946282934503510548372253444509606756154848840071378567726718914397101098486149298825339884935365348194696301660296900357882
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.26050419188037494, 0.07564186069009704, -0.12474993476150606], [-0.06792855062652493, 0.2708914494326521, -0.2699658522250234], [-0.2370557292871158, 1.0456677342849239, 0.19452967980328828], [-1.2573209624293424, -0.969717341192284, 0.9629810504034312], [0.7442315770005263, -0.6366566126472408, -0.5769555927551929], [-0.12773241465275395, 0.18187985129903006, -0.2717656245731902], [-0.25983570500819875, -0.07137382912158714, 0.13889100321138823], [-0.4156959903594455, 0.08309806041821673, -0.7673200851241522], [0.9375271271936432, -0.43883592055016185, 0.798533279848074], [0.07759589923953529, 0.1857879283979066, -0.15071807864219877], [0.6699266900547818, 0.33738018218064353, -0.2436891759417878], [-0.32390760060293755, -0.06535744727200091, 0.3130061223797557]]
| null | null | null | null | null | -6,758.433305 | null | 1.857025 | 0.758665 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
9780076223606441495732633281333907513961031084745036159274441847554617882243457643070173224746711926575344900825505782219412918382379654259842655116537339
|
PO_9780076223606441495732633
| null | null | null |
[
"QM-22_N-methyl_acetamide_5045"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
4191622886522916548978301618187580248485397602639580728666449129688814594282239294011876092007989582092319769552877938214372203069502130756909901636127788
|
CO_4191622886522916548978301
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.472586,
0.064638,
-0.851713
],
[
-2.288043,
0.89572,
0.84269
],
[
-2.62095,
-0.804964,
0.736121
],
[
-2.113564,
0.006295,
0.208997
],
[
-0.69072,
-0.389626,
0.370258
],
[
-0.721415,
-1.40903,
0.434694
],
[
0.688183,
1.216503,
-0.71952
],
[
0.521724,
0.125792,
-0.16982
],
[
1.680299,
-0.905691,
0.266135
],
[
1.474181,
-1.956538,
0.109013
],
[
2.686478,
-0.69193,
-0.133145
],
[
1.727168,
-0.800321,
1.393827
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
898807045972000684582432711431664810343985420027860920147612456464409147632029770949768130623383361504024051441728845838085734037459565652650129171668797
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.1931927060589358, -0.3106407072935936, -0.6372736774523267], [0.23659293068330145, -0.22692558207029112, 0.7016026833825179], [0.5454852876958187, 0.13781113980248813, 0.13457154957578785], [-1.0273100563336224, -0.3715758567958132, -0.27598223407460964], [-0.11940203978409607, 0.31182341483667464, 0.9607699015185404], [-0.8554575081172361, -0.26929736535284715, -0.1354971467834165], [0.44089280323378105, 1.7011448234872808, -0.8861050601031626], [-0.006119225983767197, 0.49961680385111, -0.3134174989164795], [0.2832327455343674, -1.7060299198608764, -0.9910574990348334], [0.47354581583623623, 0.5431198726096566, 0.4305055456815039], [0.34396220676822503, -0.31295470031266526, 0.15159225378273697], [-0.12696108364639672, 0.002313993019071629, 0.8589542086793888]]
| null | null | null | null | null | -6,758.309581 | null | 1.993227 | 0.990548 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
5894340669667777444733265419861146884494686442649710885408298309029828360603124701835681804655052487485090807568295553587309341525544293942587813970305148
|
PO_5894340669667777444733265
| null | null | null |
[
"QM-22_N-methyl_acetamide_5012"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
490423663781464610540814251575351815416220850599674127994023159505235629859212184160703497355405024862985266365959190902859649032362286621199955144977615
|
CO_4904236637814646105408142
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.469567,
1.205406,
-0.110667
],
[
-2.120308,
0.382033,
1.380527
],
[
-2.78956,
-0.046156,
-0.276187
],
[
-1.92688,
0.284359,
0.303362
],
[
-0.766355,
-0.683635,
0.11962
],
[
-0.633341,
-1.390858,
0.853655
],
[
0.540268,
1.049664,
-0.718322
],
[
0.469542,
-0.020267,
-0.123971
],
[
1.719228,
-0.67071,
0.35954
],
[
2.06594,
-1.306528,
-0.459486
],
[
2.424029,
0.16735,
0.477531
],
[
1.752342,
-1.282234,
1.323741
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
2693963131034798849690680832158881452518601776096274332979883124623722476871751053616315542672320507593325360611664354775837012775169598869250743168122211
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.7390379482243878, -0.027356539692135706, -0.11924777358282461], [0.36113717717644556, -0.1068036333469283, 0.027665072094678587], [0.3100236424885078, -0.009770192747191323, -0.017020704206949098], [-1.913312272302604, 0.8142684323777609, 0.34416789503658696], [-0.7177492124489289, -1.1367362151021652, -0.49303477926352846], [0.4165187434328932, -0.24672307790012618, 0.2901747245915823], [0.21072763093678967, 0.35594354840030706, -0.12999498560473507], [1.591512976450376, -0.1330803096301639, -0.19324412812602626], [-0.9987193870313149, 0.5570552527911768, -0.9456518137939391], [-0.3883394506673098, 0.2845697192787199, 0.12906938839710644], [-0.1857365063308161, 0.24286642286834006, 0.0719908939266729], [0.5765956382855595, -0.5959303355115803, 1.035383320866828]]
| null | null | null | null | null | -6,758.551814 | null | 2.107664 | 0.933887 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8811476078662608482990196112372666039657968926533481479038449776668507525240504812904583505352058980953533217630692205162002557901149166291377343429076855
|
PO_8811476078662608482990196
| null | null | null |
[
"QM-22_N-methyl_acetamide_5074"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
3033641083700345635790915190370770922565261756289718820554230397636048187249571416974577011359845306905432489021567174677966435458205884017818550763925761
|
CO_3033641083700345635790915
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.660393,
1.32354,
-0.164124
],
[
-1.82014,
0.609445,
1.414552
],
[
-2.755206,
-0.079735,
-0.002459
],
[
-1.790284,
0.357658,
0.324048
],
[
-0.787767,
-0.682181,
0.042423
],
[
-0.946297,
-1.653369,
0.298316
],
[
0.426736,
1.008093,
-0.658132
],
[
0.439685,
-0.116449,
-0.18794
],
[
1.791393,
-0.624467,
0.40176
],
[
2.340142,
-1.422851,
-0.145949
],
[
2.41629,
0.252353,
0.506432
],
[
1.597694,
-0.959261,
1.416187
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
6143861274340485951000441335548254122723745897728485823852275665543696924816608468240650781477164609337783493978173209743613042492602076865748040705713398
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.44690918508336736, 0.38129462747591397, 0.584360370416222], [0.13220613448962576, 0.3707531037223655, 0.2519167066762647], [0.11693378056375299, -0.41255924426692625, -0.36838768863620336], [1.7358032967062647, 1.2599949099180474, -0.6258579785582399], [-0.3744554925528801, -0.6459640067906179, 0.02987622097956926], [-0.11729373503338635, -0.32534741848147103, -0.344065050902406], [-0.9486342936851868, -0.69327230851386, 0.5196714100163975], [-1.146352141648085, -0.5312413751117555, -0.3357860981008386], [0.9352131341745714, 0.7851121203374585, 0.5186943907416783], [0.38427710736716186, -0.264360846912161, -0.04849100926632325], [-0.35882318415737396, -0.4493260222366199, 0.33748302631482446], [0.09065710428051739, 0.526253434603979, -0.5191057672784021]]
| null | null | null | null | null | -6,758.127685 | null | 2.234345 | 0.927489 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
571882967835903572920987475139873644116756710573606214531112064650949291571683985076136126563862300274311699240571785174744949372217586992194984884173823
|
PO_5718829678359035729209874
| null | null | null |
[
"QM-22_N-methyl_acetamide_5059"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
24574053784421500092905193862245599144663320012166193824052823326964334185202130246154314284169567635705733750417367022065031585152218492612170763347596
|
CO_2457405378442150009290519
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.045007,
1.141525,
-0.020516
],
[
-2.521835,
-0.091786,
1.194155
],
[
-2.571255,
-0.508891,
-0.592095
],
[
-2.048204,
0.067247,
0.201765
],
[
-0.670699,
-0.365956,
0.352304
],
[
-0.610108,
-1.103048,
1.0641
],
[
0.585719,
1.084831,
-0.759346
],
[
0.562757,
0.072781,
-0.085197
],
[
1.667926,
-0.840212,
0.250048
],
[
1.999604,
-1.374501,
-0.675609
],
[
2.489639,
-0.237945,
0.645802
],
[
1.42363,
-1.540236,
1.029568
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
11132059253826060507137207046050759359683828561203914591684296955589238636491538456652341705031383925740537958867308605597777470751413605073304247226112264
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.2586015753980272, -0.10155858250369929, 0.22157768709288111], [0.20764230691136085, -0.08916586433489344, 0.48197903483907506], [0.009101705875015074, -0.24780294130902625, -0.20867074825317045], [-0.6441128123753606, -0.543274138810928, -0.06273492185038639], [-0.3425738109567821, 2.293424192235437, -1.8630214906881137], [-0.06911125816960599, -0.12331011688297258, 0.5253792594634408], [-1.2087785310959285, -0.6495635514869516, 0.5566952983215435], [3.281396367244841, -0.9026629657062972, 0.6823708302906781], [-1.3911726030658635, -0.003496700562152684, 0.41893558058614583], [0.06556313554036283, -0.26261249663108466, -0.5451253332261853], [-0.4638784672232259, -0.10829487329255223, 0.20342569740994143], [0.2995849628691402, 0.7393979026940212, -0.4127649325352881]]
| null | null | null | null | null | -6,758.576598 | null | 3.471022 | 1.167082 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
11640323053141048278715218621056278401700295472847009088721210919709850200235638404509230343229470584256486485562037346661519599729610295166557661935389238
|
PO_1164032305314104827871521
| null | null | null |
[
"QM-22_N-methyl_acetamide_5095"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
2210378647761450433133855233968915933503495012915725042416487775644906770187684374886558172805007161942491443916086686761400732118326579868731437004007434
|
CO_2210378647761450433133855
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.878504,
0.27476,
0.127237
],
[
1.990014,
-1.231095,
-0.231011
],
[
1.93651,
0.138795,
-1.3614
],
[
1.942944,
-0.120138,
-0.294672
],
[
0.789977,
0.488719,
0.361341
],
[
0.872321,
0.459805,
1.372931
],
[
-1.386048,
0.968624,
-0.129152
],
[
-0.544884,
0.101885,
0.031175
],
[
-0.875769,
-1.375269,
0.011552
],
[
-1.909885,
-1.510271,
-0.314229
],
[
-0.775163,
-1.746232,
1.047196
],
[
-0.193252,
-1.94958,
-0.623628
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
804797597378944076280228317529446938311685875094121994568644664863292704792576360954836831593135281416446683362749186574936911079885331835349736265033929
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.08674902718164085, -0.10500386099876148, -0.10032445289352775], [-0.07800727577625913, -0.045817061777618254, -0.03563549249370309], [0.01614652906641092, -0.0762589254951828, 0.15035812417256542], [0.28246141452801016, 0.601586762891533, 9.255972076286516E-4], [-0.4881496828899327, -0.3628341053904314, -0.008536063137019788], [-0.13534288058214505, -0.17864026107232978, -0.26235538629563226], [-0.2927972500131968, 0.677537155984173, -0.1649619912262619], [0.5112381910135586, -0.6521346548414756, 0.2321192108464296], [0.1091690484330904, -0.19823206863380288, -0.02689374108832138], [0.15375198060053713, 0.09543935651993209, 0.0964163757946512], [-0.04838816513214229, 0.11261432692815262, 0.043091692221822776], [-0.11487689788013376, 0.13112627108072566, 0.07903571711806875]]
| null | null | null | null | null | -6,758.076861 | null | 0.860537 | 0.368735 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
4631125999975462325355653264362925013894102466674450837340672783206327463764881305511060778228551038258480111488129531286830904326906723018446752245320185
|
PO_4631125999975462325355653
| null | null | null |
[
"QM-22_N-methyl_acetamide_5134"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
13396650134796468012512132548481062357947896918414224678681719958919830519674750292944612679564320481628931057831932632979668976296063321156840700958026955
|
CO_1339665013479646801251213
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-2.426233,
-0.163621,
-0.929772
],
[
-2.505887,
0.987474,
0.393689
],
[
-2.649148,
-0.755698,
0.707177
],
[
-2.091983,
-0.003475,
0.134783
],
[
-0.675786,
-0.29231,
0.443689
],
[
-0.529155,
-1.299655,
0.613174
],
[
0.673457,
1.139705,
-0.638832
],
[
0.514668,
0.073969,
-0.125131
],
[
1.665246,
-0.882976,
0.186441
],
[
1.43045,
-1.926125,
0.039815
],
[
2.446622,
-0.540898,
-0.530839
],
[
2.0378,
-0.680503,
1.244293
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
662882393615371531623337341810654834362623520304597640592876056136279319313197351547944448282975941701308310910039349555844546505875614892713637566600009
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.6978488724849128, -0.03995494612930346, -0.3530639126432401], [-0.7145096222222285, -0.04705119138778979, -0.3013333131502166], [0.18619930493463044, -0.11143161938507157, -0.18275402643956823], [0.18635357113590187, 0.2494484474559216, 0.7855749189412728], [0.5795781181768074, 2.3918460286466168, -0.2640008924425276], [0.9292995964591663, -0.45349120967094886, -0.41230213393147386], [-0.5996841464091853, -1.8829218306521298, 1.5158196936931885], [0.5494962089288762, -0.09276540903122708, -1.1760740964263827], [-0.9505883322346251, -1.6042142270217248, -0.16928144486186228], [0.09225118836032228, 0.7300905085506443, -0.01892332068929688], [0.052553352566471215, 0.49987391418656235, -0.45467391721402983], [0.3861283017824192, 0.35733194421175, 1.029932581755237]]
| null | null | null | null | null | -6,758.356884 | null | 2.490527 | 1.209321 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
5658218189774818787888152685657179022002083475283810138761388163709715368948206118557095410819494053211354334970833186715422176042342685480844946380061026
|
PO_5658218189774818787888152
| null | null | null |
[
"QM-22_N-methyl_acetamide_5002"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
5630214747773738330119813145718745014265578752118931477400987796999088554018291501962432677489352442478862148430568045954147171003007509414221696826525414
|
CO_5630214747773738330119813
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.769468,
1.264078,
-0.024769
],
[
-2.452423,
0.355127,
1.27467
],
[
-2.801462,
-0.102317,
-0.375891
],
[
-1.993863,
0.219779,
0.285713
],
[
-0.743332,
-0.692637,
0.203186
],
[
-0.596492,
-1.23255,
1.063869
],
[
0.608821,
1.106202,
-0.773506
],
[
0.424594,
0.08547,
-0.105525
],
[
1.766955,
-0.743476,
0.337842
],
[
2.008877,
-1.353306,
-0.530164
],
[
2.657559,
-0.117129,
0.547829
],
[
1.553996,
-1.468046,
1.194854
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
6387614715847639205963417802506561567497873572568311876277015523179886622544310221941972993183065244225702798538431184997748248794764599734453731615733047
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.5054274974323343, 0.5395717499804135, 0.13883958114429776], [-0.36915901964256054, 0.5776240796273692, -0.4355963303234615], [0.013112627108072565, 0.47781384740474614, 0.2674461709375898], [-0.49858836250930033, 0.025196812874335516, 0.40489735627044465], [0.8051153044356555, -3.6219647175850946, -0.05820977994642409], [0.05250193049938074, -0.16012831691975674, 0.37080452578945594], [1.7596631358362478, 1.4082961514069936, -1.1736572592731305], [-3.064703776525556, 1.3606793172812084, -4.627986038143258E-4], [1.7214051179209302, -0.013061205040982083, -0.6539344271896423], [-0.14968963730038917, 0.33815151318700076, 0.4108108939858499], [0.5870343179049271, -0.10418110792531379, -0.03249874640118377], [-0.35265253610651626, -0.8271239491503811, 0.7622293004821946]]
| null | null | null | null | null | -6,758.179597 | null | 3.710826 | 1.411453 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
9352606367346650935565282099162740272976489225582389750244388465168853849754884464875601743308994632180509539390084855645092298105560209331483948708447106
|
PO_9352606367346650935565282
| null | null | null |
[
"QM-22_N-methyl_acetamide_5082"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
4614276444623523119561532723953657234094287883120268184160087166018395059194391670572111591531014194630351208755878129562530532296808524790144885423370743
|
CO_4614276444623523119561532
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.826927,
0.297762,
0.205492
],
[
1.942138,
-1.20933,
0.407164
],
[
2.05817,
-0.445593,
-1.24152
],
[
1.947193,
-0.265016,
-0.149862
],
[
0.759478,
0.530806,
0.214787
],
[
0.8018,
1.404671,
-0.310682
],
[
-1.461149,
0.950976,
0.104444
],
[
-0.535766,
0.128766,
0.031644
],
[
-0.768916,
-1.327289,
-0.150073
],
[
-1.735043,
-1.379652,
-0.681219
],
[
-0.951717,
-1.806178,
0.828587
],
[
0.014693,
-1.89265,
-0.695479
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
1260826994836006170021405290838424728515962811185614409673894111674107673881237906524321132450754614845024115050596026951508261517097070200088059958601800
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.00874175140538171, 0.054147436646276116, 0.1249042009627775], [-0.021700112312182836, 0.17684048872416294, 0.1206361693942676], [0.06540886933909137, 0.09261114282995565, -0.22522865385630525], [0.2070252421062751, -0.16547621189716674, -0.37023888305146063], [-1.2220454244052725, -0.7591439764567658, 1.3283348370812962], [-0.22713127033865302, -0.655168556799814, -0.7883002884970682], [-0.9788190470672992, 0.9126388467218505, 0.43117403255368025], [1.3000527001815316, -0.629508945321664, -0.7262338535188582], [0.9463717227332058, 0.9095021006293313, 0.24667165583303569], [-0.15190078618527983, 0.2980423008564258, 0.053581793908280835], [-0.18162274096357764, 0.02982479891247878, -0.00632491425212912], [0.25315083628643625, -0.2634866717716228, -0.19200999851585474]]
| null | null | null | null | null | -6,758.52304 | null | 1.958103 | 0.780088 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
12388403166512077544445018966899439104561677180951335918458162564503322328597392053527849291749708778073762728814330045595483516713690885930410955550128898
|
PO_1238840316651207754444501
| null | null | null |
[
"QM-22_N-methyl_acetamide_5166"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
11639366936269366013157581867456739389003298866995409397959889777458965245772612594742251392969723571605770607878281382799359121254192958835466551544820342
|
CO_1163936693626936601315758
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.580212,
1.200099,
-0.327178
],
[
-1.750517,
0.636169,
1.410898
],
[
-2.832545,
-0.057194,
0.137168
],
[
-1.850008,
0.376631,
0.352359
],
[
-0.805876,
-0.733034,
0.034693
],
[
-0.904521,
-1.704192,
0.268423
],
[
0.431225,
1.053118,
-0.675551
],
[
0.484713,
-0.096213,
-0.213482
],
[
1.804344,
-0.642688,
0.428166
],
[
2.277819,
-1.492984,
-0.082824
],
[
2.514983,
0.220873,
0.481821
],
[
1.638872,
-0.996697,
1.473132
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
12973722742294181451308592964368785341414349786624884789440885042821539740753317909843366012066341159926205273820189228971933186452549124934160979976509467
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.36211419645116466, 0.1602311610539377, -0.33198086513614306], [0.1293779207996493, -0.26688052819959457, -0.1883590317524306], [0.24718587650394042, -0.21299020188877082, -0.04082912126984163], [-0.8875963000487863, 2.436377538746973, 0.8593655852161126], [-1.6576931767958247, -3.2212325487489792, 0.5832290849402314], [0.04874811960177565, 0.26333240557035137, -0.5881656033809176], [-1.130308456715855, 1.4659917106825129, -0.2916659645372062], [1.7861969224549359, -0.6427244165639177, -0.970128717729008], [0.3844827956355238, -0.3110520838303174, -0.04082912126984163], [0.04910807407140902, -0.03805232964695568, 0.3416996358162439], [0.4015549219095634, 0.5697565033625256, 0.26796039160849466], [0.2667776840654136, -0.20481409322138444, 0.3979553772132297]]
| null | null | null | null | null | -6,758.02859 | null | 3.669393 | 1.196788 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
12696036065771134168229977638700244523685927641794120960972041118634493999016043765327731572350207069896874683939815448244040101961306022773867798092300728
|
PO_1269603606577113416822997
| null | null | null |
[
"QM-22_N-methyl_acetamide_5054"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
1324846757152227862866134556495874135995481392251494822855978865626225234232999975153904320163912713307386517400761575656503168932367188754662881796637089
|
CO_1324846757152227862866134
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.627982,
1.308068,
-0.232949
],
[
-1.783676,
0.624442,
1.421932
],
[
-2.764969,
-0.084452,
0.044547
],
[
-1.813938,
0.370554,
0.335764
],
[
-0.798943,
-0.707447,
0.04016
],
[
-0.931582,
-1.702284,
0.272391
],
[
0.42569,
1.027527,
-0.664984
],
[
0.459611,
-0.110518,
-0.200503
],
[
1.800473,
-0.630651,
0.408931
],
[
2.315652,
-1.444311,
-0.105618
],
[
2.452315,
0.237555,
0.511803
],
[
1.616674,
-0.97929,
1.476519
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
10443552451891763130495950452074675070289778455039558525659960626693100946083812370060129002137916030651693807281785486985552682044528864655704995203401993
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.04000636819639395, 0.91258742465476, -0.05106211262084728], [0.2191608499396285, 0.16038542725520913, 0.29721954778297816], [0.5310871089104842, -0.3512127182279828, -0.23654150861621095], [0.19776927002998856, 1.3707580424309427, -0.021340157842549466], [-1.261691838132033, -1.3498806831922074, 0.220600667818162], [-0.07075676431650137, -0.8947439673743631, -0.2801474215089385], [-1.0643339446387685, 0.4219694825444842, 0.08428076796129778], [0.38962500234457187, -0.6010211201535379, -0.6312058735356498], [1.2511503143784846, 0.46017607839271135, -1.102900494956629], [0.005296472910319506, 0.1756063591139914, 0.3589774503586454], [-0.1868163697397162, -0.18825618761824967, 0.37152443472872265], [0.028076448631402434, -0.11575107302067193, 0.988434973613219]]
| null | null | null | null | null | -6,758.098771 | null | 1.860836 | 0.988963 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8054119690341123099407493394406630854901301854983983801004544286560440820119979723661285097868919416105175623171016646789680380911392432989331124104673271
|
PO_8054119690341123099407493
| null | null | null |
[
"QM-22_N-methyl_acetamide_5057"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
35817080881418414393698566243304682570840059562934154892057034778948134931034142159001371104483667958633704574225789923075908181869051051684829325329830
|
CO_3581708088141841439369856
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
-1.446365,
1.195465,
-0.131324
],
[
-2.086383,
0.366474,
1.381018
],
[
-2.791334,
-0.041953,
-0.252818
],
[
-1.911455,
0.287718,
0.304993
],
[
-0.769339,
-0.67058,
0.109294
],
[
-0.656828,
-1.409492,
0.824991
],
[
0.52831,
1.039234,
-0.709351
],
[
0.477376,
-0.036247,
-0.124509
],
[
1.713298,
-0.661843,
0.36023
],
[
2.088922,
-1.30429,
-0.437252
],
[
2.39876,
0.206813,
0.459296
],
[
1.745806,
-1.256663,
1.325213
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
10941093477443066213732448757152296464000748076819309792592449537129110068989657493625620257208413331267920188584521682614674723313477574914354665761333459
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.8462015360409495, -0.12762957051857296, -0.2335590287249631], [0.40505162247171606, -0.2894033935852251, -0.171389749612572], [0.24338064353924493, -0.04046916680020827, -0.0019026164823477839], [-1.7007848690176475, 0.7470083686234124, 0.5879599151125557], [-0.9925487389804575, -0.1544204674727134, -0.7910256580528638], [0.41590167862780747, -0.4402243163616048, 0.4818761907048942], [-0.07157951738994907, 0.09307394143376997, 0.05831262408060505], [2.414523160233519, -0.5584436486026199, 0.027510805893407146], [-1.6259657614009981, 0.4289114616016991, -1.0331721719819371], [-0.37697517384031365, 0.31012648662268877, 0.22790260134501025], [-0.08818884506017431, 0.5469251055743521, 0.003393856427971723], [0.5319098619839319, -0.5158147549846114, 0.8437332768206064]]
| null | null | null | null | null | -6,758.525422 | null | 2.478414 | 1.038331 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8757592543957764025418855414038961281568263959716787087666672715854670292711003957991729542645260535962471536305858815811061492722393271003638887766714189
|
PO_8757592543957764025418855
| null | null | null |
[
"QM-22_N-methyl_acetamide_5073"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
8135894260499109550033403460067190781313887602128200276255540365819687230226801096596178694940563167621422007173633181888097709396387307830876819780500805
|
CO_8135894260499109550033403
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.865293,
0.27571,
0.000038
],
[
1.929738,
-1.201862,
-0.336894
],
[
1.764207,
0.243325,
-1.37245
],
[
1.894733,
-0.101057,
-0.345566
],
[
0.807668,
0.482684,
0.474294
],
[
0.937049,
0.197933,
1.463805
],
[
-1.362129,
0.971674,
-0.223943
],
[
-0.542627,
0.113624,
0.072134
],
[
-0.869794,
-1.389201,
0.031968
],
[
-1.938206,
-1.500666,
-0.155207
],
[
-0.614798,
-1.866754,
0.989024
],
[
-0.290151,
-1.883997,
-0.749203
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
12220242821610075689257643563599343035262572017411007659841638558722273321232302462401265039962409137449160825087958040809512621536357725077869157087638245
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.037949485512774724, -0.09333105176922236, -0.14573013813442215], [-0.08623480651073605, 0.2526880376826219, 0.07379066627483973], [0.011775653363720068, -0.036715355902603185, 0.37851783585302806], [0.5266133890736123, -0.12202456520571058, -0.41009098504658315], [-0.162082355469195, -0.030853240254288386, -0.37209007746671796], [0.10032445289352775, -0.10886051603054753, 0.5420400092007565], [-0.9755280347735084, 1.0390342876302519, -0.4094224981744069], [0.48043637282636076, -0.4302998574131421, 0.31845686149134667], [0.14547302779896973, -0.8214675217704284, -0.2840040765407246], [0.23525595693894896, 0.14542160573187926, 0.14192490516972658], [-0.08937155260325536, 0.03275585673663617, -0.09574788892247496], [-0.14871261802567, 0.1710812172100291, 0.26502933378433724]]
| null | null | null | null | null | -6,758.045567 | null | 1.48286 | 0.530011 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
11015458946412528066903766650114387051752187884127247723249036027136856885854117721026063777854568840924607884532637823952883305259723684295862241909822303
|
PO_1101545894641252806690376
| null | null | null |
[
"QM-22_N-methyl_acetamide_5108"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
11894333477985415228983925959099069241027725746510501489115743807441784594702753572436161490451051045115371177550815271219800239734934668836280542319216894
|
CO_1189433347798541522898392
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.809001,
0.330367,
0.152413
],
[
2.045902,
-1.213812,
-0.279156
],
[
1.920971,
0.228971,
-1.351489
],
[
1.921302,
-0.114821,
-0.314989
],
[
0.78799,
0.461682,
0.394708
],
[
0.901204,
0.343527,
1.397417
],
[
-1.365521,
0.972074,
-0.153739
],
[
-0.558285,
0.103949,
0.021155
],
[
-0.878717,
-1.359591,
0.030095
],
[
-1.904831,
-1.603608,
-0.244657
],
[
-0.651969,
-1.739092,
1.03782
],
[
-0.165688,
-1.865882,
-0.623098
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9493256513920962588691296500716966640251827196866925643860449991072011119208910571681392612194890263837452429819885154482447872346203581847872925532307099
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.2788618698316765, 0.07044823191395848, 0.06767144029107253], [0.10675221127983783, 0.15529464261325154, 0.06021524056295284], [0.07214516012794435, 0.05975244195913852, 0.36725640316021274], [-0.1562716618879707, -0.20244867813522233, -0.4566279557634682], [-0.0869032933829123, -0.2035285415441224, 0.2494484474559216], [0.06710579755307723, -0.04154903020910836, -0.23253058738315346], [0.7264395417872201, -0.4790993990820082, 0.2818957717900149], [-0.3631426377929743, 0.004885096373595662, -0.6405646897461174], [-0.3503899651545351, 0.2524309273471695, 0.020260294433649375], [0.2336104507920536, -0.09338247383631285, 0.11595676128903386], [0.10376973138858993, 0.09862752467954189, -0.15087234484347023], [-0.07209373806085387, 0.379906231664471, 0.3194853028331563]]
| null | null | null | null | null | -6,758.009818 | null | 0.914722 | 0.420394 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
8347734916846854087059906351807738955130787227348388599600992316858150822742073715581499011350493090723508957698764917088243980576400473008129811152451608
|
PO_8347734916846854087059906
| null | null | null |
[
"QM-22_N-methyl_acetamide_5126"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
3733985929436778783929021410502141327466991891510519603196511133690982824382764727368641414462710754941526494499480046459915769899535378780591506559620308
|
CO_3733985929436778783929021
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.853683,
0.231251,
0.197012
],
[
1.712458,
-0.881482,
0.967102
],
[
2.017946,
-1.028799,
-0.790004
],
[
1.907166,
-0.308154,
0.036593
],
[
0.761895,
0.588437,
-0.154689
],
[
0.880775,
1.548928,
0.221754
],
[
-1.46909,
0.930503,
0.274168
],
[
-0.530401,
0.186043,
0.035254
],
[
-0.729161,
-1.359331,
-0.234276
],
[
-1.697609,
-1.409743,
-0.755725
],
[
-0.840335,
-1.948259,
0.695635
],
[
0.044201,
-1.806874,
-0.863823
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
839238826063514751648925851721075453752407041839523729419944245504124312294500962656637987144605682830550869717655380176959899658005804440222793332096977
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.22743980274119588, -0.21988075887889524, 0.2696573198224805], [-0.4290657278029706, 0.20332285327576047, 0.1812113644268538], [-0.08998861740834113, -0.20142023679341273, 0.02725369555795474], [0.5249678829267169, 0.3761009986997755, -0.8156054061221135], [-0.6259608226924209, -1.6178924968677924, -0.5795266961097169], [-0.09122274701851267, 0.5975758416584755, 0.5022393292727244], [-0.5259963242685265, 0.06515175900363897, -0.07636176962936377], [0.5022907513398149, 1.8806078376330582, 0.599015659537009], [0.7829009714525679, -1.06664793765784, -0.1695385551973147], [-0.015580886328415635, 0.18013150101795372, 0.0038052329646955678], [-0.14953537109911771, -0.22779975721082926, 0.018049145548758708], [-0.11163730765343349, 0.034504207017712514, 0.041908984678741726]]
| null | null | null | null | null | -6,758.660289 | null | 2.036615 | 0.773794 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
11614436073648946499123546040487670311535120192581187669654574252014968638551268750094305741759401334228508107770379138708973022410526554057431517112742930
|
PO_1161443607364894649912354
| null | null | null |
[
"QM-22_N-methyl_acetamide_5188"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
4132908171214828869050943512482185146519581316556878237428309025031343833385846422949028317668094940873221690740335694451159497885611902710755950308723703
|
CO_4132908171214828869050943
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.878196,
0.233774,
0.134428
],
[
1.938072,
-1.262362,
0.067745
],
[
1.981081,
-0.185834,
-1.325687
],
[
1.940994,
-0.202135,
-0.226075
],
[
0.806224,
0.546808,
0.275171
],
[
0.940924,
1.330296,
0.938132
],
[
-1.435709,
0.917188,
-0.024309
],
[
-0.505957,
0.124298,
0.053021
],
[
-0.870491,
-1.359308,
-0.080863
],
[
-1.846244,
-1.450749,
-0.563557
],
[
-0.921764,
-1.761459,
0.939195
],
[
-0.12614,
-1.934053,
-0.633616
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
11038893061864931795184612324811360047208316695535498623891930030073134809631959600330346235199659180009636671487704507190509474997607726725165472408388299
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.09466802551357488, -0.12624117470713, -0.11549396268521954], [0.004319453635600374, 0.12531557749950134, -0.207230930374637], [0.008433219002838827, -0.0900914615425221, 0.17303525575946738], [-0.17334378816201024, 0.07954993778897357, -0.1450616512622459], [0.4026347853184635, 0.3897278464787528, -0.5485706117212475], [0.18635357113590187, 0.4575021309040063, 0.9770706967862228], [-0.3494643679469065, -0.32390760060293755, -0.5990670816040995], [0.9661177964959502, -0.5416286326640327, 0.45698791023310154], [-0.8993205313454161, -0.3781064593163042, 0.0058621156483147936], [0.10058156322898014, -0.11497974201431474, 0.01187849749790103], [0.03332149947463146, 0.21005914406461346, -0.15262069512454657], [-0.183371091244654, 0.3144973623253796, 0.14377609958498389]]
| null | null | null | null | null | -6,758.468939 | null | 1.198158 | 0.541442 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
9940019495416648176688104705088189697672943010768549174115878939846625390461935860105799980926924065591282710637315205886942882949598258175462132000877237
|
PO_9940019495416648176688104
| null | null | null |
[
"QM-22_N-methyl_acetamide_5154"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
7468246581788178022098312483067157681808717202447288494361784855450227368730467578818706313006307669558666045295148840793070567856183976065932097139585422
|
CO_7468246581788178022098312
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.884172,
0.23035,
0.14224
],
[
1.91863,
-1.254686,
0.112775
],
[
1.98007,
-0.248837,
-1.320973
],
[
1.942933,
-0.207624,
-0.212692
],
[
0.798377,
0.535867,
0.262535
],
[
0.90742,
1.429538,
0.775396
],
[
-1.436751,
0.914968,
-0.005759
],
[
-0.511843,
0.129767,
0.053851
],
[
-0.854783,
-1.346893,
-0.091548
],
[
-1.829286,
-1.433548,
-0.594723
],
[
-0.922304,
-1.765514,
0.925202
],
[
-0.111452,
-1.948168,
-0.645923
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
3647326508239379789725620843714942303220798987272622562652743584030036968740859386645525240901746900190957275786922314052526219872798049392850745629693091
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[0.0268423190212309, -0.1238243375538774, -0.0746648414153779], [-0.07615608136100184, 0.1928841736563929, -0.26081272428291785], [-0.06396905146055794, -0.19057018063732128, -0.07461341934828741], [-0.1275781484514825, 0.20933923512534672, 0.22445732284994802], [0.4262375141129941, -0.14593582640278407, -0.7153837973627668], [0.05342752770700939, 0.6208186159833728, 0.8998861740834114], [0.26631488546159926, -0.8836368008828195, -0.546359462836357], [0.14223343757226947, 0.073070757335573, 0.560706219554601], [-0.6793883503994304, 0.26986300809084246, 0.2545906541649697], [-0.08932013053616489, -0.08340659282075961, -0.14573013813442215], [0.06283776598456735, 0.13092058281236374, -0.038515128250770005], [0.054455969048819004, -0.06674584308344386, -0.0829437942169453]]
| null | null | null | null | null | -6,758.600977 | null | 1.094562 | 0.48806 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
7692566973187876542726899088777675399989246037943546594888404849978791063993085360653780368209672672595481256982387964467034409244724209208906929055697798
|
PO_7692566973187876542726899
| null | null | null |
[
"QM-22_N-methyl_acetamide_5156"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
11184960665889143231240138780818207058970688327134074655459905464907969417487017161091406422791349892109624762089701460974900384143902807782473115034467187
|
CO_1118496066588914323124013
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.82714,
0.323294,
0.120305
],
[
2.036189,
-1.21055,
-0.345759
],
[
1.873965,
0.222382,
-1.378884
],
[
1.9142,
-0.106095,
-0.322352
],
[
0.795008,
0.451536,
0.421282
],
[
0.886314,
0.301846,
1.415096
],
[
-1.372779,
0.987388,
-0.180035
],
[
-0.554771,
0.106293,
0.037972
],
[
-0.867328,
-1.367268,
0.037104
],
[
-1.908449,
-1.613046,
-0.225916
],
[
-0.617411,
-1.773286,
1.033855
],
[
-0.217749,
-1.914617,
-0.674285
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
1947329597951568764077214049427424726045025845589992953126403876426053869194604927493601129396821381187480209577105405773361801641524030809796730769928090
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.09055426014633643, 0.08258383974731191, 0.140793619693736], [0.13251466689216862, 0.05728418273879544, -0.18882183035624495], [0.0510106905537568, -0.06582024587581523, -0.1724181909543816], [-0.23047370469953424, -0.01984891789692553, 0.15688872669305645], [0.2928486720802873, -0.38859656100276224, 0.5486734558554285], [-0.16259657614009979, 0.06438042799728178, -0.5184887024733164], [-0.7090074610435472, 1.0146088057622735, -0.17843457280396785], [0.5872914282403795, -0.9376813933949146, 0.06952263470632983], [0.060420928831314766, 0.5692937047587112, 0.3442193171036775], [-0.02694516315541186, -0.26261249663108466, -0.12233309760825345], [0.10464390652912811, 0.03563549249370309, 0.014192490516972658], [-0.00884459553956267, -0.1493296828307558, -0.0900914615425221]]
| null | null | null | null | null | -6,758.024031 | null | 1.250584 | 0.481675 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
5858435351079943045926704237835418441704569982358386023945150217467892764336149653488445315266006015142265466342003029409041626280270251596595213467148543
|
PO_5858435351079943045926704
| null | null | null |
[
"QM-22_N-methyl_acetamide_5120"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
13360238432677238765897396548816151657474072234783685505494911878440719226819278739136855778800896666214207259920328636186491574963782420242053651437118445
|
CO_1336023843267723876589739
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.866562,
0.263353,
0.135421
],
[
1.98502,
-1.261095,
-0.054476
],
[
1.967731,
0.012695,
-1.352416
],
[
1.943877,
-0.181806,
-0.264832
],
[
0.819812,
0.556441,
0.319038
],
[
0.977908,
0.953973,
1.259664
],
[
-1.418922,
0.929344,
-0.073707
],
[
-0.524186,
0.126404,
0.04003
],
[
-0.890052,
-1.387707,
-0.041631
],
[
-1.903968,
-1.464594,
-0.465075
],
[
-0.914354,
-1.798498,
0.981978
],
[
-0.167326,
-1.99282,
-0.618779
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
9952603773413843458362748427171781917102661312050406907990758502594667078149028832224911333735804342043622852969358192825146146813343349186670741078680349
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.09343389590340333, 0.04154903020910836, -0.0057592715141338326], [0.09986165428971341, 0.21103616333933256, 0.02792218243013099], [0.02632809835032609, 0.3066297860605361, -0.03486416148734588], [-0.04458293216744672, -0.6941979057214888, -0.3514184064963447], [0.41826709371396964, 0.7329701443077111, 0.0031881681596098], [0.316142868472275, 0.11873355291191981, 0.7797642253600485], [0.19638087421854558, -0.4939089544040666, -0.3030302413642024], [-0.1859936166662685, 0.45328552140258693, -0.3088923570125172], [-0.6035922235080617, -0.5543298832353813, 0.24224935806325432], [-0.1968436728223599, -2.0568826836192257E-4, 0.04201182881292269], [-0.08674902718164085, -0.04849100926632325, -0.06155221430730533], [0.1564259280892421, -0.06941979057214888, -0.0286935134364882]]
| null | null | null | null | null | -6,758.188499 | null | 0.85457 | 0.471468 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
6826119980256434384200130614525141905246112069853306410461057108299529797317618895312578510529905189458474870332523684373950835881327956377339889883484422
|
PO_6826119980256434384200130
| null | null | null |
[
"QM-22_N-methyl_acetamide_5147"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
2531947674190179967791800241655426965160084937883375407469362264904652180248320539889067919333209465413800086734960160810442735632921551569985812939277239
|
CO_2531947674190179967791800
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
C3H7NO
|
C3H7NO
|
A7B3CD
|
[
1,
1,
1,
6,
7,
1,
8,
6,
6,
1,
1,
1
] |
[
"C",
"H",
"N",
"O"
] |
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] | 4 | 12 |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] |
[
[
2.806299,
0.334679,
0.15367
],
[
2.05002,
-1.217667,
-0.292017
],
[
1.915821,
0.22999,
-1.35698
],
[
1.918942,
-0.113488,
-0.31662
],
[
0.789395,
0.459615,
0.398539
],
[
0.900189,
0.334021,
1.411357
],
[
-1.367024,
0.97557,
-0.157985
],
[
-0.556645,
0.101814,
0.022918
],
[
-0.877846,
-1.358709,
0.031887
],
[
-1.903038,
-1.613359,
-0.242135
],
[
-0.640891,
-1.743639,
1.038085
],
[
-0.171175,
-1.871581,
-0.630879
]
] |
[
false,
false,
false
] |
[
0,
0,
0
] | 0 |
7353744343458989997228493807495846811953313474516488286499616259433149169525279804513057463963660711636893789742730290324742132649574171717704512848930349
| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.24410055247851165, 0.11919635151573414, 0.1312291152149066], [0.14110215209627888, -0.006839134923033926, 0.015375198060053713], [0.07960135985606404, 0.051113534687937764, 0.2379813264947444], [-0.2929000941473777, -0.10006734255807534, -0.3773865503770375], [-0.010078725149734206, -0.14752991048258898, -0.15591170741833732], [0.0852577872360169, -0.07379066627483973, 0.21535561697493294], [0.30842955840870295, -0.03861797238495097, 0.1883590317524306], [0.012238451967534394, -0.46192442867378763, -0.5354065625460844], [-0.40520588867298746, 0.47688825019711745, 0.07101387465195377], [0.21324731222422322, -0.15400909093598955, 0.06900841403542503], [0.13086916074527324, 0.06777428442525349, -0.0746648414153779], [-0.01691786007276813, 0.2688859888161233, 0.21679543485346642]]
| null | null | null | null | null | -6,758.013338 | null | 0.707237 | 0.344117 |
{"basis-set": "cc-pVDZ", "property_keys": {"atomic-forces": "no key in file", "energy": "no key in file"}, "hash": "10682914638544998568905430573682550496201809786395318312640066057748234249857079103448448465780604324068764042652904300756679576154026949639183570352601208", "id": "MD_1068291463854499856890543"}
|
MD_1068291463854499856890543
| 2025-07-01T19:28:39 |
12338421926598641083752488170881849699071590151114456598622838590293700952001556144411355695471294480546868156566474223771521322010426640916465518747204207
|
PO_1233842192659864108375248
| null | null | null |
[
"QM-22_N-methyl_acetamide_5125"
] |
[
"DS_24d0nebgteu4_0"
] | 2025-07-01T19:28:35 |
2238798896434791853315314834053254278053391036730595229670776055930342973606532139935675328353537083951067430454411046641047225144839864079658585040577642
|
CO_2238798896434791853315314
|
QM-22_N-methyl_acetamide
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The N-methyl acetamide 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",
"N",
"O"
] | 4 | 6,607 | 6,607 | 79,284 | 0 | 6,607 | 0 | 0 | 0 | 6,607 | -6,757.796887 | 0.899061 | 0 | 2025-07-01T15:29:13 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5833333333333334,
0.08333333333333333,
0.08333333333333333
] |
Apache-2.0
|
{'source-publication': 'https://doi.org/10.1063/1.5119348', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
6459249475753357030075730545070509779084724053406237470757074332740706002873555308304665881313297205903524600563811199088309656613515815694434978160083301
|
DS_24d0nebgteu4_0
|
QM-22_N-methyl_acetamide__Nandi-Qu-Bowman__DS_24d0nebgteu4_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 N-methyl acetamide. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_24d0nebgteu4_0
Dataset Name
QM-22 N-methyl acetamide
Description
The N-methyl acetamide set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1063/1.5119348
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
6607
Number of atoms
79284
Elements included
C, H, N, O
Properties included
energy, atomic forces
- Downloads last month
- 70