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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1003604830249434886573864
| null | null | null |
[
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] |
[
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CO_2228456995273559391248951
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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{'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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_4192907427581018071447376
| null | null | null |
[
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[
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CO_1215764880919261933130855
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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{'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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1049950562801856947700872
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_5309286728858477470941125
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_6329726086438198593726921
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_4600656834538429991132813
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.360814 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_7153288200094476017150862
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_7327766226912841982126267
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 |
[
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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.393413 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1651697439651733185739729
| null | null | null |
[
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[
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CO_1090111200496626680242221
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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[
"C",
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"O"
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.317373 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1135475612505009368276491
| null | null | null |
[
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[
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CO_1016357822196724667113823
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.363696 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1130022447225413808750457
| null | null | null |
[
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[
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CO_4773949894230215064217672
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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C2HO2
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.321003 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1892757231388031494470009
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_5485982936043210906720461
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.342958 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_7235807157474040465653292
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_6028541165142386748534915
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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A2B2C
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[
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.406235 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_2837374606718071257082452
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_1316327607699837776111886
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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2025
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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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A2B2C
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[
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[
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[
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_4061830086515293453797640
| null | null | null |
[
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[
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CO_7588828466125709689704914
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_5830765838197217459670118
| null | null | null |
[
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[
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CO_9366930668080276745871173
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1356979886276552273043419
| null | null | null |
[
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[
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CO_1489566627003951171349594
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_3424699127680658704766625
| null | null | null |
[
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[
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CO_1785509452181040754375902
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.385318 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1028491563039398217214898
| null | null | null |
[
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[
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CO_6605601094796161298844102
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.390422 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_2151519752334249270532821
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_1011161674303091674405098
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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"O"
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2025
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[
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Apache-2.0
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
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PO_1290032976082811631716818
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CO_6299203706819947848132151
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_2777120401082003293836193
| null | null | null |
[
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[
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CO_3845563036227137501703504
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_2463817336749680104440139
| null | null | null |
[
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[
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CO_8481400436792908243321516
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.374817 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1301570289559142639600547
| null | null | null |
[
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[
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CO_6878645569474428932803990
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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"H",
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.341584 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_5258272234608054264736688
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_1099187310476103453102026
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.328461 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_7416661453358482415069287
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
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CO_7907035317066151163070671
|
QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
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[
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CO_7225121724857120812057329
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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[
"C",
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DS_lcy9bqjhga53_0
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_5126842184659398597859051
| null | null | null |
[
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[
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CO_1105669867350564138681813
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.346844 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_9669449999505923589085573
| null | null | null |
[
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[
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CO_3965905308883718913139932
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.381575 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_8193328196457848489890190
| null | null | null |
[
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[
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CO_7467826212883669803199479
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.383474 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_8716841279213771141924158
| null | null | null |
[
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[
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CO_1283827623110293162110774
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.335294 | null | null | null |
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|
MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1791483543490895794871753
| null | null | null |
[
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[
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CO_7213633830920990456601526
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.336862 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_4983119018365527484876705
| null | null | null |
[
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[
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CO_5786600519346694727064408
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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[
"C",
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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1508684653927553223710116
| null | null | null |
[
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[
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CO_2280475230754741842204100
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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"
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_9959244368762095221781856
| null | null | null |
[
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[
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CO_4171968353042351091028452
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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"
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.337153 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1034521725362891866062796
| null | null | null |
[
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[
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CO_1014409517936523610263014
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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Apache-2.0
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.349996 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_4680818147592529031568441
| null | null | null |
[
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[
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CO_9174507644887166631815647
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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[
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CO_1202102562652798707669346
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
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The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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[
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[
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CO_6532637850579874774889825
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[
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The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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[
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[
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CO_1300608984705409702513406
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[
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"Rodrigo A. Vargas-Hernández"
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The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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[
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[
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CO_9198274570853383397171270
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_2549028428643882080782017
| null | null | null |
[
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[
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CO_7497206406211467614642094
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
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] |
The OCHCO cation set of the QM-22 datasets, 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/10.1063/1.4929345']}
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C2HO2
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| 1 |
MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_5676536647248343040824394
| null | null | null |
[
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[
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CO_4940270780664465206537153
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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A2B2C
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CCSD(T)
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MD_6424708468153999449811092
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CO_5121355014834371104214728
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[
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The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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[
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CO_3517220778974308612139629
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QM-22_OCHCO_cation
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[
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"Joel M. Bowman",
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The OCHCO cation set of the QM-22 datasets, 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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C2HO2
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1625345174845067412381903
| null | null | null |
[
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[
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CO_1063634081974114909544446
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QM-22_OCHCO_cation
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[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_7544853476267698457211388
| null | null | null |
[
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[
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CO_2982027161846363189396409
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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CCSD(T)
| null | null | null | null | null | null | null | 1.35751 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_3239429067730042391128723
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[
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[
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CO_8719051551051739030439823
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QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.373921 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_1207206175382912608796597
| null | null | null |
[
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[
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CO_6317916471873480394116851
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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DS_lcy9bqjhga53_0
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QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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MOLPRO
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CCSD(T)
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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CO_6259054505123332666866998
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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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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/10.1063/1.4929345']}
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6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089
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DS_lcy9bqjhga53_0
|
QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
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C2HO2
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C2HO2
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A2B2C
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[
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.369174 | null | null | null |
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MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_4667093129664582151932228
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[
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|
CO_9791120242449021804801484
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 |
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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/10.1063/1.4929345']}
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|
DS_lcy9bqjhga53_0
|
QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
|
C2HO2
|
C2HO2
|
A2B2C
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[
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[
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MOLPRO
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CCSD(T)
| null | null | null | null | null | null | null | 1.34507 | null | null | null |
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|
MD_6424708468153999449811092
| 2025-07-02T20:08:13 |
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PO_8601407628293797752602036
| null | null | null |
[
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[
"DS_lcy9bqjhga53_0"
] | 2025-07-02T20:08:11 |
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|
CO_1618942661124950624426541
|
QM-22_OCHCO_cation
|
[
"Chen Qu",
"Qi Yu",
"Brian L. Van Hoozen Jr",
"Joel M. Bowman",
"Rodrigo A. Vargas-Hernández"
] |
The OCHCO cation set of the QM-22 datasets, 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 | 7,800 | 7,800 | 39,000 | 0 | 0 | 0 | 0 | 0 | 7,800 | 1.082887 | 0.496045 | 0 | 2025-07-02T16:08:38 |
[
[
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[
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2025
|
[
0.4,
0.2,
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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/10.1063/1.4929345']}
| null |
6860084091144649410874315840286373784235755331506407367730439932872879661769558920940019382809360626436230456065895296128301056308254134296932389410950089
|
DS_lcy9bqjhga53_0
|
QM-22_OCHCO_cation__Qu-Yu-Jr-Bowman-Vargas-Hernandez__DS_lcy9bqjhga53_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 OCHCO cation. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_lcy9bqjhga53_0
Dataset Name
QM-22 OCHCO cation
Description
The OCHCO cation set of the QM-22 datasets, 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
7800
Number of atoms
39000
Elements included
C, H, O
Properties included
energy
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