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
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CH2O
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A2BC
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MOLPRO
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MRCI
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MD_2682155397138376378020205
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PO_3670066515013781662971268
| null | null | null |
[
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] |
[
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] | 2025-07-02T20:23:47 |
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CO_1312715080866946400074486
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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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2025
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Apache-2.0
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{'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']}
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DS_pci59t5zafkx_0
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CH2O
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CH2O
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A2BC
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[
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MOLPRO
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MRCI
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MD_2682155397138376378020205
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PO_6576822123715426202099952
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CO_9073779846627422490001285
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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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DS_pci59t5zafkx_0
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CH2O
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CH2O
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A2BC
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[
"C",
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MOLPRO
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MRCI
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MD_2682155397138376378020205
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PO_1086071593669307596197871
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CO_5739596527761344697141795
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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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DS_pci59t5zafkx_0
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CH2O
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CH2O
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A2BC
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[
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[
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[
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MOLPRO
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MRCI
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MD_2682155397138376378020205
| 2025-07-02T20:23:51 |
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[
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[
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CO_2678301650244233696978017
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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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CH2O
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CH2O
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A2BC
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[
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MOLPRO
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MRCI
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MD_2682155397138376378020205
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[
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[
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CO_5222166887001803209725881
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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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2025
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[
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|
{'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']}
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DS_pci59t5zafkx_0
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QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0
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CH2O
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A2BC
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[
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MD_2682155397138376378020205
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[
"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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MOLPRO
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MRCI
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|
[
"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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MOLPRO
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MRCI
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MD_2682155397138376378020205
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|
[
"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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MOLPRO
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MRCI
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MD_2682155397138376378020205
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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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[
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MOLPRO
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MRCI
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MD_2682155397138376378020205
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QM-22_H2CO_to_cis_and_trans_HCOH
|
[
"Chen Qu",
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"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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[
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MRCI
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MD_2682155397138376378020205
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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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[
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Apache-2.0
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{'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']}
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CH2O
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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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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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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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[
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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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[
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"Rodrigo A. Vargas-Hernández"
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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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|
[
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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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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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[
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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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[
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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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[
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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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|
[
"Chen Qu",
"Qi Yu",
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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.
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MD_2682155397138376378020205
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QM-22_H2CO_to_cis_and_trans_HCOH
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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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MRCI
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[
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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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[
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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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MD_2682155397138376378020205
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[
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|
[
"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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[
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{'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']}
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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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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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[
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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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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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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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[
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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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CO_1330879862765395183911310
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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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2025
|
[
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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 |
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|
DS_pci59t5zafkx_0
|
QM-22_H2CO_to_cis_and_trans_HCOH__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_pci59t5zafkx_0
|
CH2O
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CH2O
|
A2BC
|
[
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1,
6,
8
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[
"C",
"H",
"O"
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[
0.25,
0.5,
0.25
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[
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[
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[
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[
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] |
[
false,
false,
false
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[
0,
0,
0
] | 0 |
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| 1 |
MOLPRO
|
MRCI
| null | null | null | null | null | null | null | -3,108.865896 | null | null | null |
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MD_2682155397138376378020205
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PO_1055842349461966479895529
| null | null | null |
[
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] |
[
"DS_pci59t5zafkx_0"
] | 2025-07-02T20:23:47 |
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|
CO_1156018137295401054924922
|
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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[
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2025
|
[
0.25,
0.5,
0.25
] |
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",
"H",
"O"
] |
[
0.25,
0.5,
0.25
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[
[
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[
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]
] |
[
false,
false,
false
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[
0,
0,
0
] | 0 |
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| 1 |
MOLPRO
|
MRCI
| null | null | null | null | null | null | null | -3,108.810977 | 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 |
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|
PO_4406879825901424800868319
| null | null | null |
[
"QM-22_H2CO_to_cis_and_trans_HCOH_10589"
] |
[
"DS_pci59t5zafkx_0"
] | 2025-07-02T20:23:47 |
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|
CO_4536659220788985549820300
|
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 |
[
[
0,
0,
0
]
] |
[
0
] |
2025
|
[
0.25,
0.5,
0.25
] |
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
|
End of preview. Expand
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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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