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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CH4
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1483004445135645367791298
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CO_3147341199199360851493444
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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DS_0twwqpqjvftx_0
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CH4
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CH4
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Molpro
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_3306024456508988987809485
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[
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[
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CO_7862830677615501421979859
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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Molpro
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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CO_5373617988760610665339720
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QM-22_Methane
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[
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"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.521092 | null | 1.185122 | 0.853345 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_8148695278018014531199387
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[
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CO_4219001748997988501939229
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_2645471365810715460702914
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_7660642855396977071826656
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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CO_1002840112896412984088957
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QM-22_Methane
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[
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_1106577012471679404027637
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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CH4
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A4B
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.591635 | null | 0.632523 | 0.441518 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_8085635945391497913090452
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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CO_4632882454737590759335915
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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"H"
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CH4
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A4B
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DFT-B3LYP
| null |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1155037124165396753313798
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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CO_7811455482186854459505309
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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CH4
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_5601158187688316653154013
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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[
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.568454 | null | 0.97341 | 0.610441 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_4740994246414002490458921
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.573966 | null | 0.903791 | 0.510733 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_4877006185130412554631905
| null | null | null |
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_1123671568417958852261390
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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CH4
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Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.566817 | null | 0.772504 | 0.533694 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1061825664412696664596508
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_7096223899569797988883082
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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CH4
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CH4
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A4B
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| 1 |
Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.556819 | null | 0.756603 | 0.607963 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1128327932914881367368563
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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CO_2032536571335580170163476
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
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CH4
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.565122 | null | 0.653769 | 0.517404 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_9279158799056408314714604
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_4892122468543526755759560
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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CO_1011082876866881915965484
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QM-22_Methane
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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CH4
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
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[
"DS_0twwqpqjvftx_0"
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CO_6269472361432612284955969
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QM-22_Methane
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[
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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CH4
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CH4
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A4B
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.597033 | null | 0.812597 | 0.457078 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
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[
"DS_0twwqpqjvftx_0"
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CO_8872778710450186800799954
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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CH4
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CH4
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A4B
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Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.596857 | null | 0.743415 | 0.414627 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_8611606657897504778346585
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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CO_1224372736699575421486216
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
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DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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[
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Molpro
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DFT-B3LYP
| null |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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CO_1262089123297534559422182
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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DS_0twwqpqjvftx_0
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CH4
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A4B
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Molpro
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1105037606388070740199223
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_5122507799767691034860685
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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DFT-B3LYP
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| null | null | null | null | null | -1,101.567672 | null | 0.597373 | 0.496189 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1219849815490152164945853
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_9813214271519464950814033
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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CH4
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.600422 | null | 1.082618 | 0.555163 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_4412201814344427683799719
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_1516716608393660341296621
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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CH4
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Molpro
|
DFT-B3LYP
| null |
[[-0.2778848505569574, 0.1453701836647888, 0.34684184252529193], [-0.25412785556115536, -0.16434492642117615, 0.228416822015915], [0.06885414783415358, 0.20789941724681324, 0.008536063137019788], [0.06515175900363897, -0.08536063137019786, -0.3601601579017264], [0.3979553772132297, -0.10304982244932323, -0.22353172564231938]]
| null | null | null | null | null | -1,101.592239 | null | 0.467925 | 0.381938 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_6677226212334880339270294
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_3712889835992835947216019
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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2025
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[
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
|
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| 1 |
Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.561745 | null | 0.932328 | 0.547241 |
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|
MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1258950621185334522730167
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_7921948507931672309763721
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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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.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_0twwqpqjvftx_0
|
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
|
CH4
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CH4
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A4B
|
[
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[
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Molpro
|
DFT-B3LYP
| null |
[[-0.5404973471880421, 0.6488436425476849, -0.528618849690141], [-0.17190397028347681, 0.017843457280396786, 0.3527039581736067], [0.06546029140618187, -0.13955949008356447, -0.29079178939666805], [3.5995446963336454E-4, -0.12557268783495373, -0.5838461497453172], [0.6468896039982466, -0.40134923364120145, 1.050501408591429]]
| null | null | null | null | null | -1,101.55863 | null | 1.297344 | 0.722543 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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|
PO_2670273951627422464963953
| null | null | null |
[
"QM-22_Methane_406"
] |
[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_8568730398848309620529566
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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[
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DFT-B3LYP
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MD_8750540211883617764752406
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QM-22_Methane
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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QM-22_Methane
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[
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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CH4
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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| null | null | null |
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[
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CO_1120746811467927950115221
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QM-22_Methane
|
[
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"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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CH4
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.558843 | null | 1.079782 | 0.650856 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_6034670062713139953631226
| null | null | null |
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[
"DS_0twwqpqjvftx_0"
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CO_1133517137538216066814122
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QM-22_Methane
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[
"Apurba Nandi",
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"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1089111514366069215794403
| null | null | null |
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[
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CO_3539203398229190928312689
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
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CH4
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.580941 | null | 1.017507 | 0.610056 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
"DS_0twwqpqjvftx_0"
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CO_1074976984076839995955774
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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[
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.546974 | null | 1.114649 | 0.746825 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_3451951206754927249492173
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_1331249101483843757851065
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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Apache-2.0
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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CH4
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CH4
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A4B
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.57494 | null | 0.86234 | 0.516984 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_2930299828966084352175681
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_4617723729104295979634982
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
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2025
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Apache-2.0
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CH4
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CH4
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A4B
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| 1 |
Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.60524 | null | 0.53701 | 0.37286 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1086837669827282310777990
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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CO_1251009506112801265545531
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
[
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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.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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[
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[
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| 1 |
Molpro
|
DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.586027 | null | 0.929717 | 0.668179 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_4928774061056760442430709
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
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|
CO_7622782304390468484464578
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
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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.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_0twwqpqjvftx_0
|
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
|
CH4
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CH4
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A4B
|
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[
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.567374 | null | 0.892244 | 0.630744 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_2685274266961690603926303
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_8225356899524479152655345
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QM-22_Methane
|
[
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"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
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[
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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QM-22_Methane
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[
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
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DFT-B3LYP
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
"DS_0twwqpqjvftx_0"
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CO_3821690296673000486731744
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QM-22_Methane
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[
"Apurba Nandi",
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"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.592249 | null | 1.25635 | 0.729071 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_9486522091607364362528902
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[
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[
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CO_1294824238933377820094321
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QM-22_Methane
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[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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Molpro
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DFT-B3LYP
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| null | null | null | null | null | -1,101.516087 | null | 1.550502 | 0.787293 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_1337350597406890757629216
| null | null | null |
[
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[
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CO_4813542454822879450739941
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QM-22_Methane
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[
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"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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"H"
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.535225 | null | 1.160331 | 0.738259 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_9192454854102827956418632
| null | null | null |
[
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[
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CO_4417030496361371050751117
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QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
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The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
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DS_0twwqpqjvftx_0
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CH4
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CH4
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Molpro
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DFT-B3LYP
| null |
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| null | null | null | null | null | -1,101.50559 | null | 1.946344 | 1.016802 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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[
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] | 2025-07-01T19:11:23 |
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CO_7432582710631930588813839
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
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2025
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
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DS_0twwqpqjvftx_0
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QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
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CH4
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CH4
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A4B
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[
"C",
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| 1 |
Molpro
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DFT-B3LYP
| null |
[[0.06381478525928648, -0.20116312645796028, -0.2484714281812025], [0.13724549706449282, -0.3275071452992712, -0.31094923969613647], [-0.1041296858582233, 0.2255886083259386, 0.48645275467594684], [-0.18290829264083963, 0.21196176054696123, 0.46254149347887336], [0.08602911824237412, 0.09132559115269363, -0.3893678920091194]]
| null | null | null | null | null | -1,101.590167 | null | 0.546232 | 0.458799 |
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MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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PO_5509206987904987947865959
| null | null | null |
[
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_1895844868923241281566398
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
[
[
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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.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
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DS_0twwqpqjvftx_0
|
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
|
CH4
|
CH4
|
A4B
|
[
1,
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1,
1,
6
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[
"C",
"H"
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[
0.2,
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[
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[
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false,
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[
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| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.669515313518058, 0.5260991684027075, -9.770192747191322E-4], [-0.3897278464787528, -0.11179157385470494, 0.4456750554731957], [0.033681453944264826, 0.0603180846971338, -0.1467071574091413], [-0.00889601760665315, -0.1710812172100291, -0.607243190271486], [1.034766256061742, -0.30333877376674534, 0.309509421817603]]
| null | null | null | null | null | -1,101.528285 | null | 1.121852 | 0.67379 |
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|
MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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|
PO_9707595948444011270056752
| null | null | null |
[
"QM-22_Methane_492"
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_1142446860843384987631768
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
[
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[
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Apache-2.0
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{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
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|
DS_0twwqpqjvftx_0
|
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
|
CH4
|
CH4
|
A4B
|
[
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1,
1,
1,
6
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[
"C",
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[
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| 1 |
Molpro
|
DFT-B3LYP
| null |
[[-0.34961863414817795, -0.30369872823637867, 0.6661728791571767], [-0.4379617454096237, 0.029104889973212044, -0.01033583548518661], [-0.2083107937835371, 0.22713127033865302, 0.13616563365559278], [-0.006479180453400561, 0.09255972076286516, -0.3504928092887161], [1.00242177586183, -0.04473719836871816, -0.4417669783743192]]
| null | null | null | null | null | -1,101.5639 | null | 1.096362 | 0.609247 |
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|
MD_8750540211883617764752406
| 2025-07-01T19:11:26 |
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|
PO_3673474066920973558071031
| null | null | null |
[
"QM-22_Methane_25"
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[
"DS_0twwqpqjvftx_0"
] | 2025-07-01T19:11:23 |
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|
CO_1051558438869449491153421
|
QM-22_Methane
|
[
"Apurba Nandi",
"Chen Qu",
"Joel M. Bowman"
] |
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
|
[
"C",
"H"
] | 2 | 9,000 | 9,000 | 45,000 | 0 | 9,000 | 0 | 0 | 0 | 9,000 | -1,101.077506 | 0.185274 | 0 | 2025-07-01T15:12:16 |
[
[
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[
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2025
|
[
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Apache-2.0
|
{'source-publication': 'https://doi.org/10.1021/acs.jctc.9b00043', 'source-data': 'https://github.com/jmbowma/QM-22', 'other': ['https://doi.org/10.1063/5.0089200']}
| null |
3330743731345453032767146957524785172903710959471937789016344524610117709040564768583945350361649068218502748239874385802621717161430167981045447731165018
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DS_0twwqpqjvftx_0
|
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
|
End of preview. Expand
in Data Studio
Cite this dataset
Nandi, A., Qu, C., and Bowman, J. M. QM-22 Methane. ColabFit, 2025. https://doi.org/None
View on the ColabFit Exchange
https://materials.colabfit.org/id/DS_0twwqpqjvftx_0
Dataset Name
QM-22 Methane
Description
The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Apurba Nandi, Chen Qu, Joel M. Bowman
Publication
https://doi.org/10.1021/acs.jctc.9b00043
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
9000
Number of atoms
45000
Elements included
C, H
Properties included
energy, atomic forces
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