Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
list | elements
list | elements_ratios
list | nelements
int32 | nsites
int32 | cell
list | positions
list | pbc
list | dimension_types
list | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
string | atomization_energy
float64 | cauchy_stress
string | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
list | configuration_names
list | configuration_dataset_ids
list | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
list | dataset_description
string | dataset_elements
list | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
list | dataset_nperiodic_dimensions
list | dataset_publication_year
string | dataset_total_elements_ratios
list | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CH2O | CH2O | A2BC | [
1,
1,
6,
8
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| [
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[
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"QM-22_H2CO_to_cis_and_trans_HCOH_10167"
]
| [
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]
| 2025-07-02T20:23:47 | 13127150808669464000744861930621239952839800120943175413185487511487369413791261972108438311339180500846637657113580607056492829034159892499102797841562130 | CO_1312715080866946400074486 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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"O"
]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
1,
6,
8
]
| [
"C",
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]
| [
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| 0 | 8608515205448648183149767495312302255129642050403942400469159891104485877053969477735368640013400925894534195134386209848842235678372070656391451480675441 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.851203 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 6576822123715426202099952431493021055528937695965182667489284710577071412707642361361542752154329038959086647958678803632387014098404271605792822256467099 | PO_6576822123715426202099952 | null | null | null | [
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| 2025-07-02T20:23:47 | 9073779846627422490001285423499858027772127714900788213934924112954619311087805327849944477630644372346190577844405065139554932605862586802089381455574083 | CO_9073779846627422490001285 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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"O"
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
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6,
8
]
| [
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| [
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| 0 | 2321445667770242477991865947039364832360475506318404671714295532285981474375004414257435874778844312286252551143415435466460753731815352881915670071566053 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.858605 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 10860715936693075961978713980531216353226367592309745916220050101801105552557370170600974748348985711760107461078727556018085782487266526678546613629701333 | PO_1086071593669307596197871 | null | null | null | [
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| 2025-07-02T20:23:47 | 5739596527761344697141795457525775971740469450518532869815199330740822205911519317968875746011871879251085587043036571195115527633860940567441481820426097 | CO_5739596527761344697141795 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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"O"
]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
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8
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| [
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| [
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| 0 | 11861775681784831599146294385979311966002636059686919350642405839416051117043601740714339445153124196244162076632474880247843744218857165600640059800366621 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.83825 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 7596146899339787238921067586273955128560208293122608360132484459087297422166310720354159471162186517162176961932091792458495033479418591945305046437097942 | PO_7596146899339787238921067 | null | null | null | [
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| 2025-07-02T20:23:47 | 2678301650244233696978017542329230191267686169823910751173428260529682827277163354080352973121878134273619245272039730117884283924012103645866223822479135 | CO_2678301650244233696978017 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
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8
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| [
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| [
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| 0 | 2292322469146305360109166611411105601947383996167354546401293663345902739812417107349966267125291005740645795505353519484795293224538120846959883023468825 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.813467 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 10202771077161166723492106234137270928944042109312019207179738981530350212320386092680542511402184240877379928785036084035455100302704832031590320766068862 | PO_1020277107716116672349210 | null | null | null | [
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| 2025-07-02T20:23:47 | 5222166887001803209725881761318182371278879683410066713561888211185494067799977929899717341921151371719461275522964505977325242864505657983633794282128083 | CO_5222166887001803209725881 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
"H",
"O"
]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
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| [
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| 2025-07-02T20:23:47 | 4132011932212541542331028115266331832337654414120356847031711018984618488904334442047974606644451057604238602706789921800586442965709593383345510621027222 | CO_4132011932212541542331028 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 2309723083461766053594829128352501722937919552911993496544254359844047356633398579263986960603907321294907027159887662212273802750682435123748089819032166 | CO_2309723083461766053594829 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 2804070120394156188516167664374862064656274353473868121661008434665250740106060896611141927479292701477623790545811958593884662144634121496978123524723967 | CO_2804070120394156188516167 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 535213192657097698511796366265804360701517778408282463668243572522077254427699140342935834749906294690032801696670482551463910811255712285691934696585319 | CO_5352131926570976985117963 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 588941173299542471930894362391275014478166114583017872599929867262492169850501298505193658959110601637273573782404966860840603109065835989091252265626168 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.835112 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 8209974598023919644077478330944845754481672857454932510539098827897325729112253060581015412630626021218691344722562311442426439450874355820775851643413327 | PO_8209974598023919644077478 | null | null | null | [
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| 2025-07-02T20:23:47 | 2331743968423454283003862265234063232161249099263357831341494765718459859961203491690577207542967113716707584501637464871998550880856798182231775739596790 | CO_2331743968423454283003862 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 981498488540057921350241507053241084219887563900738905341627482021240343702337378679999363370093425554236497030900440727586853134297745126611502503917922 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.848045 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 1666202881531248764140379151425862684709715450447451754925815709658747990337159317271629485961386387613389423631299769448615349404514507050479225030530574 | PO_1666202881531248764140379 | null | null | null | [
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| 2025-07-02T20:23:47 | 153593803305201054604516697423449754110260175476181913128815615859622025932346674510889646361585575580896390422307819343771943538464550827799320685555627 | CO_1535938033052010546045166 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 11121002696108923205272897494148185907406464759315301206741894833995890576158098937713772078973955727576088194488850490762237665932145528344653788624499941 | CO_1112100269610892320527289 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 11717767509301694344925419581773213023319701588723967008039543380013964640647812188877885411072452513368056875364990648609482039401250542564392778902441828 | CO_1171776750930169434492541 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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"Brian L. Van Hoozen Jr",
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 5651357899800935684357005095626781341918548051329631587957347596048111698984644208414523346504583829746798501228055221578985460270781115967357653869625350 | CO_5651357899800935684357005 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 8120152318479747378936266225722590227988072248965870889224964002826558327668924681595682273593261023256326753563401170721876763184995229429064233912927253 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.850976 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 6720260472256391504978865419970069883005017501511788123235894321591311231281998869334119466575849502255395874715467048482591630926645753402321431602484441 | PO_6720260472256391504978865 | null | null | null | [
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| 2025-07-02T20:23:47 | 9869624083207140135203356258185914205148537154581211553359022481916869483989343625313301384414888536210842070686709211283363127904514269118955981235473754 | CO_9869624083207140135203356 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 7007402571427165484832098758093864835148638598021112719286650330839222610389829787965058254823045694119754472611306042250056133334085619082553667303448521 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.831246 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 2928797567182307250286161381241175528276254393187414015209859212051180028048226087814582220640763392739957929415882092685954374753715968821845287084180359 | PO_2928797567182307250286161 | null | null | null | [
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| 2025-07-02T20:23:47 | 7802864689772331295528178305685942148322123066578441896568971058060531772415617274941639691508580707625498377978944590242672301266117740476426974697459884 | CO_7802864689772331295528178 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| 2025-07-02T20:23:47 | 8726959950283769447929618643470374997518761627813748471680864576712807773675436271444564949503351498283448984134283403751404460806014357137081626464683974 | CO_8726959950283769447929618 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| [
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| [
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| 2025-07-02T20:23:47 | 10218764382500457156396521406113981200247710206547535884879454008977174036861597365224932856667074271014580988832388146610988103923195569612390521193474992 | CO_1021876438250045715639652 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 1411779886853787214409308964487972940210009029066044262031337540586415979316314488837330866550554318590082430220906977734306752374889487604446295911014800 | CO_1411779886853787214409308 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 2020535660377105124660831286217988916238433148238527832673990569807472542204613680556772158147678125107419181919541595144595541979912102811203452863380921 | CO_2020535660377105124660831 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 2758151458880756995984550512572618039569116459733524261898880138852712188441643940115619602886841077132306590651101500916834499768232875482332536888938454 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.824099 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 8403473591918999918618555318633761659249964157650084230112521063096604448290291567199402407856624384170118027893111974245052018336876353031502516246554729 | PO_8403473591918999918618555 | null | null | null | [
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| 2025-07-02T20:23:47 | 6225942435086009500707830620799651561750646059212986235982448513167170034423041127184141758755083915398095344603372509523043667469653557146051232887773214 | CO_6225942435086009500707830 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 11487105080061585899768008830216644323080285073495548301413195370435253168492917781098443515237173458575940264784122387617955559829226430766680585394273997 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.807048 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 6961024496343350289604396938742655001381165820880939704637336708760064794254479667482708475579569971162139853172875315366427042882690738679344612760789284 | PO_6961024496343350289604396 | null | null | null | [
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| 2025-07-02T20:23:47 | 6577429390489556647452109104926530628902471931517747160516485444171008351512360391676473333347132602700470477152176632552417453667698458104305398322112244 | CO_6577429390489556647452109 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
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| 0 | 3400995531762970734722558716916844476787574717740889612250317414864070041845106174682677478746403848637069514839307445384216788062078873214967354914617052 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.847386 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 879267998103586129505235666191202269245597155389392240661824584303465178902131299329741253729846547361699519947315593410589182330004661127898954921297164 | PO_8792679981035861295052356 | null | null | null | [
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| 2025-07-02T20:23:47 | 6654073871630210919834755036526485879677095077620859498515126606895164305951355448900459664717543398851715266229313308382275917954387152783509963338040913 | CO_6654073871630210919834755 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| [
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| 2025-07-02T20:23:47 | 9302936375166116766013633457542244592767577643891222655991095012539885452803030833881112170434179693100561487077746601566809006590031444064638167854459488 | CO_9302936375166116766013633 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| [
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| 2025-07-02T20:23:47 | 8775866175774232600764188605905236409068673171755981602535675252683317701994237100835146843392852432962343659180313507507196899540724383047578662148172632 | CO_8775866175774232600764188 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
1,
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| 2025-07-02T20:23:47 | 1128905777643327946369601080271352158312350582597001414991493597623678777726504751997631480519897011798355699444981695537582744544611519393956704733160357 | CO_1128905777643327946369601 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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1,
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| 0 | 4843809260387719475703787641621567791391370404749893016453376404666347513448741322552075413918478596848497644258109626384193690119548631937125363440417238 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.836129 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 4353412588805634496316395218331099793957792951688763708096637706972624348330244752663796187087630322008030360254127964306440778857528422654851812775629835 | PO_4353412588805634496316395 | null | null | null | [
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| 2025-07-02T20:23:47 | 13068566426739255021090524529410862298736306419386194530761859314954984233545796092307864484179535110121270271862585686734119467887121142994621259131106571 | CO_1306856642673925502109052 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
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8
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| 0 | 4158521252246648557613695620489180441755308419717221706597045213537641018072948480664852454647751578054128515782808905084611278631484186166430775009022979 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.829552 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 9167313373446169047865765495339783088120845711492978589895825613967051747542089446663816518874387070553568116842971244406520285188447138909492346246227608 | PO_9167313373446169047865765 | null | null | null | [
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| 2025-07-02T20:23:47 | 1678106595194483933698746045881413111524576811656843228821091494493361125262985490364320068321650624743696152386974830942750547764947971092186545850866389 | CO_1678106595194483933698746 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
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8
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| [
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| [
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| 0 | 11342763692389441499065403988599827929447914892400751604263213608900195149486859770447548487529517912383642288857474036825430688008051675602158990877747976 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.893336 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:50 | 11871435071983161920050496429487342657250923547729553527676121429221415180342086725205824764996001134694848058922491089270016639702702403748295133682210378 | PO_1187143507198316192005049 | null | null | null | [
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| [
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| 2025-07-02T20:23:47 | 7049402891752361525360234655721395763085767206360817959005949552948304911240733133747941302610215524736055657782097234713947285459455738325981542049038751 | CO_7049402891752361525360234 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
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| [
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| [
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| [
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| 2025-07-02T20:23:47 | 3977684999399706844004461833330715414379832583118979962852693776088423893281506678609665176016565786377386758751602621049467046206111531067353555474442331 | CO_3977684999399706844004461 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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"Qi Yu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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1,
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| 2025-07-02T20:23:47 | 13290750089625003817417341307339624716688057509497626882645361782948710707433312262436405546912249206998832201199487785952764009095899288604584744863580986 | CO_1329075008962500381741734 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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1,
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| 2025-07-02T20:23:47 | 10260303152389547378149093551259978545508422655695237750989726294517309066645929676457274895709696358069814321344703786787954431692089171177866499144866950 | CO_1026030315238954737814909 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 8972571528944774683947190597220073140179752169153279025978257436889696857613902384337983965787652546173507972245133940487675829479321675666493427183144384 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.87505 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 10456591017128994791697145423603888884107276366088108360040171431514879851156703040748503066508000872747112658857718862289121795111796688824246261185449139 | PO_1045659101712899479169714 | null | null | null | [
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| 2025-07-02T20:23:47 | 4569792290851425157078285660024411956423335502557123464106098294275100566947785070037535422146401038271574147700371426544404621177182260091630346124353733 | CO_4569792290851425157078285 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 2678710023233230796472055007911346907057206821700901981334027752603907970946814900770554471330865460314500549230721545035670293815187141412707160476738388 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.869026 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 10496792161555478014798211743097239542101260308735615048401172889602961446832233721895093061707438094444411506003966857009250708432412729902103246739300998 | PO_1049679216155547801479821 | null | null | null | [
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| 2025-07-02T20:23:47 | 1708656348194817240056255993413779122225657663780758174702137720501851744505525891685141731286108546840153233554643595294843483796543408723885498109807529 | CO_1708656348194817240056255 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
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| 2025-07-02T20:23:47 | 11658595600817727682326320559752941409940089193331096123047291092864501814640466420255203120208681631611656599660652052433600238320182598078197456112309790 | CO_1165859560081772768232632 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| [
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| [
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| 2025-07-02T20:23:47 | 6576179872217089377189059497979850861493520630120193918784486124607737585200876455269949753895693263093763451363832535564330939384312911283092108097947352 | CO_6576179872217089377189059 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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1,
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8
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| [
"C",
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| [
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| 2025-07-02T20:23:47 | 769550247683708480518122990425902045755229230054118758761772560211499217126250930872103271787695930246054931189231186512964546499518520378035015309225558 | CO_7695502476837084805181229 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
1,
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| 0 | 5594933335251083185873041903356788378186267783511460600870480492793908695879441815679083554574346465017263407953839326144652681817061645825389398134491294 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.853922 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 11913580109149479269855681950994388630552511300120182809334645638715214280107941629082954215063297845871308022242657258340183136773846731059509549722434426 | PO_1191358010914947926985568 | null | null | null | [
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| 2025-07-02T20:23:47 | 1796225683687646074395306876588730418041632699810515293701804485237509100358101389465819445289852508423163500599237695337543240251004816214443018167595367 | CO_1796225683687646074395306 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
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"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
1,
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8
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| [
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| 0 | 3873405381912204526265179676442232047557292127784723662059695483050596563449067544945558847854368899230834500944234601334039891194148614129673965111792321 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.844333 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 6145056856331779441416161639666360007891551460982619535400419908477652609626636753173722628839629890548402276074185494799054214601438955606887727991026490 | PO_6145056856331779441416161 | null | null | null | [
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| 2025-07-02T20:23:47 | 9979403047199436892611857086543955047883180080114021935930937548480859897862922300635668293255770157748772948297807681238817405951138167977328433586268048 | CO_9979403047199436892611857 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
1,
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8
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| [
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| 0 | 6396920213843824645793938939862904154816384395199467939477603631903899744775551514807629411129265378675128097676403904662387656197795147997013143064425948 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.886109 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 4576164463497242571005653960441239855990814370962220001161109275237703944027710474390667211440722028692812264227208367142094294515508330356526426918140035 | PO_4576164463497242571005653 | null | null | null | [
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| [
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| 2025-07-02T20:23:47 | 3509643720534765954089488400718182780152824828888319383641629150112418962407218364777682081841056163319191479952171984949140043274565508811278110171027926 | CO_3509643720534765954089488 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
1,
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8
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| [
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| [
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| 0 | 5989705826046985457665222685699766746675947783841994299968871797060929600548791372440850082485907893079057738592497499994758396653984521825630465963129784 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.874125 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 10311660813769292573614218991707558345538342979850565274757436586694070630981706946750063926535186489158166894534013053101634117371178183294222924459071582 | PO_1031166081376929257361421 | null | null | null | [
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| [
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| 2025-07-02T20:23:47 | 7866890579788020400398691151381488753143765015408308050911389649407711462032178960822401949063561316354104856200496682678188836844885195269010318259257193 | CO_7866890579788020400398691 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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"O"
]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
CH2O | CH2O | A2BC | [
1,
1,
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8
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| [
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| [
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| 0 | 12942168533259510456161087543361234200822095842967455590424064259687189391874981876176636810930950184687661643233376051041428243127911221318472478374567588 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.878205 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:51 | 4215996143194527698693540940750348125533662263424632211441685835636193978997359754309141270786849456027697217086152656415729136749178261107290251413748290 | PO_4215996143194527698693540 | null | null | null | [
"QM-22_H2CO_to_cis_and_trans_HCOH_10124"
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| [
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| 2025-07-02T20:23:47 | 4378948546635381194300517788525192308065260452394963157464379848882658960493640853245592181313805697892326742864420253661638333758824497056591944039834218 | CO_4378948546635381194300517 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
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"Rodrigo A. Vargas-Hernández"
]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
"C",
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"O"
]
| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
[
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1,
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| 2025-07-02T20:23:47 | 12997242897222509325067038381133241507313356289523591725335801267990471043684772137814716466373276277949860670765381203888340710433926190965108074449306882 | CO_1299724289722250932506703 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
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| 2025-07-02T20:23:47 | 12796915236821151574880000070012204889547632548792734564808136460348295274236184523128460448253428874920798020830403077741481383497160427024961871448619965 | CO_1279691523682115157488000 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 2025-07-02T20:23:47 | 595690249350789029898768284349173457336855036096168505243552821807597030901696603975738976758585381128868232548558588893079684009325950913401881672424471 | CO_5956902493507890298987682 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| 0 | 8568592212923037044467249047105184550280048150258636570181480946635063073063889466308213411878877201169463113183719716470788376674556067149530615581216020 | 1 | MOLPRO | MRCI | null | null | null | null | null | null | null | -3,108.889257 | null | null | null | {"basis-set": "cc-pVTZ", "property_keys": {"energy": "no key in file"}, "hash": "2682155397138376378020205525408621977615900166313945886518801872631920177809065043933269973433217154506931022547818459427979357321308773920350822742039460", "id": "MD_2682155397138376378020205"} | MD_2682155397138376378020205 | 2025-07-02T20:23:50 | 9954136789838254972225676842681550292769405007735631141059919197699508399326581778641727152022945024552112018961190781947388748796142460221628861723556682 | PO_9954136789838254972225676 | null | null | null | [
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| 2025-07-02T20:23:47 | 1330879862765395183911310455103948362395119202357359895887753910481976406654912903646010358440372575808121461615010236235323475245485052054262222471255701 | CO_1330879862765395183911310 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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CH2O | CH2O | A2BC | [
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| 2025-07-02T20:23:47 | 11560181372954010549249229933367327709205737490431461764504495891779151103215513869109515307890235111689463332478359748302827735404032239233360846016489097 | CO_1156018137295401054924922 | QM-22_H2CO_to_cis_and_trans_HCOH | [
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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| [
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| [
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| [
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| 2025-07-02T20:23:47 | 4536659220788985549820300533776040877568221849831072334062059923248491362303678409246908090785023944236928658864721705289036363898108384631814601509614884 | CO_4536659220788985549820300 | QM-22_H2CO_to_cis_and_trans_HCOH | [
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]
| The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space. | [
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| 3 | 34,750 | 34,750 | 139,000 | 0 | 0 | 0 | 0 | 0 | 34,750 | -3,108.191595 | 1.708916 | 0 | 2025-07-02T16:24:46 | [
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0.25
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| Apache-2.0 | {'source-publication': 'https://doi.org/10.1021/acs.jctc.8b00298', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200', 'https://doi.org/10.1098/rsta.2016.0194']} | null | 4891190253158194424045836203772541126072489027379042352205248027739581117420687600447024998847199711504571397302006254014034192514304813372903776615028545 | DS_pci59t5zafkx_0 | QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0 |
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Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 H2CO to cis and trans HCOH. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_pci59t5zafkx_0
Dataset Name
QM-22 H2CO to cis and trans HCOH
Description
The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at the CCSD(T) level of theory. 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
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
34750
Number of atoms
139000
Elements included
C, H, O
Properties included
energy
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