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chemical_formula_hill
string
chemical_formula_reduced
string
chemical_formula_anonymous
string
atomic_numbers
sequence
elements
sequence
elements_ratios
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nelements
int32
nsites
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cell
sequence
positions
sequence
pbc
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dimension_types
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nperiodic_dimensions
int32
structure_hash
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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
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property_object_id
string
configuration_metadata
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configuration_metadata_id
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configuration_labels
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configuration_names
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configuration_dataset_ids
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configuration_last_modified
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configuration_hash
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configuration_id
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dataset_name
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dataset_authors
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dataset_description
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dataset_elements
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dataset_nelements
int32
dataset_nproperty_objects
int64
dataset_nconfigurations
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dataset_nsites
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dataset_adsorption_energy_count
int64
dataset_atomic_forces_count
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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
sequence
dataset_nperiodic_dimensions
sequence
dataset_publication_year
string
dataset_total_elements_ratios
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dataset_license
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dataset_links
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dataset_doi
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dataset_hash
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dataset_id
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dataset_extended_id
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CH4N2O
CH4N2O
A4B2CD
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DFT-PBE0
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MD_1328053828533783752466151
2025-04-17T01:38:17
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MD_5610845153298777189109887
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:30
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CO_1000096912565693167990900
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2023-12-02T03:46:07
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
[ 7, 6, 8, 7, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.125, 0.5, 0.25, 0.125 ]
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MD_1328053828533783752466151
2025-04-16T20:49:41
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PO_8634797079066201329449855
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MD_2461589663506343162063009
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:29
10001753306245799383650394481844412168062132815311472486536705349834723718637098821173237993284868746101510697733950104215962239565041372148845963194116769
CO_1000175330624579938365039
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
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2023-12-02T03:46:07
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
12724933124056819175982969872239615751947421515117650901861132918207353440164593675729713660271954017438960921799927142314920306649355230646301251128362262
DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
[ 7, 6, 8, 7, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.125, 0.5, 0.25, 0.125 ]
4
8
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DFT-PBE0
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MD_1328053828533783752466151
2025-04-16T21:10:46
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MD_2173442903819791787041933
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:25
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CO_1000418326320882318921613
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
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2023-12-02T03:46:07
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
[ 7, 6, 8, 7, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.125, 0.5, 0.25, 0.125 ]
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null
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MD_1328053828533783752466151
2025-04-16T21:32:32
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MD_4797918162274191568028708
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:28
10013916504309151560489486536645345009023861120998095423233309879566425597892565622056242294096353825203366888684915482696132047976658111254372272355434336
CO_1001391650430915156048948
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
4
119,992
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960,000
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119,992
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119,992
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2023-12-02T03:46:07
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
12724933124056819175982969872239615751947421515117650901861132918207353440164593675729713660271954017438960921799927142314920306649355230646301251128362262
DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
[ 7, 6, 8, 7, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
[ 0.125, 0.5, 0.25, 0.125 ]
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2023-12-02T08:29:33
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2025-04-16T21:27:48
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2023-12-02T08:29:26
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-17T01:43:25
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2023-12-02T08:29:30
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CO_1004960409970050445106293
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2025-04-16T21:18:25
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2023-12-02T08:29:27
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CO_1005371485487001953750553
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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CH4N2O
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MD_1328053828533783752466151
2025-04-16T21:29:14
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[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:24
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CO_1005461951898126980299743
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-17T01:27:46
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null
[ "ws22_urea_i" ]
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2023-12-02T08:29:31
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CO_1005552667618506950527757
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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CH4N2O
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MD_1328053828533783752466151
2025-04-16T21:19:41
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[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:27
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CO_1005917764343153817571985
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2023-12-02T03:46:07
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
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MD_1328053828533783752466151
2025-04-16T21:12:12
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MD_5039115901482048285275103
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:32
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CO_1006205417253940358744084
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
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[ "C", "H", "N", "O" ]
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MD_1328053828533783752466151
2025-04-16T21:20:39
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MD_2325778650065315558782512
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:33
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CO_1006482651664691198340296
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
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2023-12-02T08:29:23
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CO_1006664036415411520250544
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2025-04-16T21:11:48
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2023-12-02T08:29:29
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2025-04-16T21:23:25
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2023-12-02T08:29:33
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CO_1007132554277865173236090
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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2025-04-16T20:50:24
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2023-12-02T08:29:28
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CO_1008323986907418835577696
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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CH4N2O
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MD_1328053828533783752466151
2025-04-16T20:49:41
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MD_8497815090569050375616605
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:26
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CO_1008816955501513986525523
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-16T21:19:02
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[ "ws22_urea_i" ]
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2023-12-02T08:29:30
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CO_1009083681654316374205553
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-17T01:52:07
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MD_5416086838142374979974336
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:24
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CO_1009089745736158200386300
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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DS_0upwmrh3apql_0
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CH4N2O
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MD_1328053828533783752466151
2025-04-17T01:52:07
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MD_8574918293811473062471084
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:32
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CO_1009420814160245914879338
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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CH4N2O
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A4B2CD
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2025-04-16T21:14:08
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MD_1156461943511705881783950
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[ "ws22_urea_i" ]
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2023-12-02T08:29:22
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-17T01:52:07
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MD_1193293124512235706325620
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2023-12-02T08:29:22
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CO_1010103566090234434617922
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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MD_1328053828533783752466151
2025-04-16T21:32:52
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MD_8895877797072133897995721
null
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2023-12-02T08:29:28
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CO_1010138347169686369026544
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
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MD_1328053828533783752466151
2025-04-17T01:38:17
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MD_9375017840968471993095861
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:25
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CO_1011563903229658692866087
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
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[ "C", "H", "N", "O" ]
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MD_1328053828533783752466151
2025-04-16T21:14:08
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MD_9368655147186211972206422
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:26
10120056519005533087360896149634540291685229220467043857728743688850644464178557233506325019990872348005135650118261684940354963269253962929706437798226127
CO_1012005651900553308736089
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
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119,992
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2023-12-02T08:29:29
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WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2023-12-02T08:29:29
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CO_1012739564517540572087424
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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2025-04-16T21:21:07
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2023-12-02T08:29:22
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CO_1012961103997924676388010
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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2025-04-16T21:17:12
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MD_1135729613137494750062842
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:33
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CO_1013197552143958088021348
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
CH4N2O
A4B2CD
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Gaussian 09
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[[2.093642969358162, -3.4084397444432817, 2.333090732734105], [-3.7169659170372022, 0.6432580112949097, 0.4858126699269336], [0.6704700073969646, -1.8175450995102143, -0.0871350649369216], [6.218450213566606, 8.297255960436592, 5.262479501494747], [0.09214126098505478, 0.27693147309520044, -0.4466911157176235], [-1.5988132330060387, 3.5044513906982746, -2.1687546277152223], [-0.2837487546018642, -10.734644852440622, -4.991958098499449], [-3.4751765466616824, 3.2387328094470647, -0.3868439972865685]]
null
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MD_1328053828533783752466151
2025-04-16T21:13:46
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MD_2794059052194726631925953
null
[ "ws22_urea_i" ]
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2023-12-02T08:29:25
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CO_1013602548865010396622207
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
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Gaussian 09
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[[2.507963169364784, -4.2281584145571784, 2.116725361513491], [3.0254917920417506, 4.794377570992619, 5.237965518789575], [-1.2739899138111335, -1.2186160016275964, -2.5620624825914615], [-0.42547709321164856, -6.677655148187146, -4.400756298573229], [-1.8873214605433148, -0.8233249001879097, 0.7456151415244251], [0.007766584421199139, 3.1532503471355335, -4.466520040878746], [-0.284568473889043, 3.8876572248026595, 3.4964018820240135], [-1.6698646043725938, 1.1124693730510917, -0.16736913323014108]]
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MD_1328053828533783752466151
2025-04-17T21:56:16
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MD_1022842069765018213126446
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:27
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CO_1013807361037615250857976
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
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10.60732/8f44aef0
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DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
CH4N2O
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A4B2CD
[ 7, 6, 8, 7, 1, 1, 1, 1 ]
[ "C", "H", "N", "O" ]
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[ [ 1.13066, -0.749184, -0.037072 ], [ -0.010325, 0.025102, -0.228428 ], [ 0.178753, 1.1123, 0.373309 ], [ -1.181546, -0.754236, -0.037998 ], [ 1.868807, -0.454293, -0.623951 ], [ 1.329194, -0.817902, 0.919878 ], [ -1.509229, -1.405136, -0.861313 ], [ -2.138756, -0.137497, 0.126934 ] ]
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Gaussian 09
DFT-PBE0
null
[[0.2031169879856386, -3.5809120557537755, -3.835275306015051], [0.5305358878053248, 1.9127528130548532, 7.06289534239688], [-2.875939379131646, -0.009063140603805371, -2.964371720160215], [-4.584262707175207, 1.3509952929002016, -3.0944276592696363], [1.0704423173749062, 0.32415082130658407, 0.007018136129066446], [0.5086986297582541, 0.20433898216044047, 1.1056676724329553], [1.5996045673081773, 1.3317274416420686, 2.0969970255795736], [3.5478037474966264, -1.533990154706567, -0.37850349109357323]]
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MD_1328053828533783752466151
2025-04-17T00:14:25
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MD_1243972022384801913887480
null
[ "ws22_urea_i" ]
[ "DS_0upwmrh3apql_0" ]
2023-12-02T08:29:34
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CO_1013861857730445361526077
WS22_urea
[ "Max Pinheiro Jr", "Shuang Zhang", "Pavlo O. Dral", "Mario Barbatti" ]
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.
[ "C", "H", "N", "O" ]
4
119,992
120,000
960,000
0
119,992
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119,992
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119,992
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2023-12-02T03:46:07
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2023
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CC-BY-4.0
{'source-publication': 'https://doi.org/10.1038/s41597-023-01998-3', 'source-data': 'https://doi.org/10.5281/zenodo.7032333', 'other': None}
10.60732/8f44aef0
12724933124056819175982969872239615751947421515117650901861132918207353440164593675729713660271954017438960921799927142314920306649355230646301251128362262
DS_0upwmrh3apql_0
WS22_urea__Jr-Zhang-Dral-Barbatti__DS_0upwmrh3apql_0
End of preview. Expand in Data Studio

Cite this dataset

Jr, M. P., Zhang, S., Dral, P. O., and Barbatti, M. WS22 urea. ColabFit, 2023. https://doi.org/10.60732/8f44aef0

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_0upwmrh3apql_0

Dataset Name

WS22 urea

Description

Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti

Publication

https://doi.org/10.1038/s41597-023-01998-3

Original data link

https://doi.org/10.5281/zenodo.7032333

License

CC-BY-4.0

Number of unique molecular configurations

120000

Number of atoms

960000

Elements included

C, H, N, O

Properties included

energy, atomic forces, cauchy stress

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