Dataset

GDB_9_nature_2014


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Name GDB_9_nature_2014
Extended ID GDB_9_nature_2014__Ramakrishnan-Dral-Rupp-Lilienfeld__DS_2s5grfmdez1q_0
Description 133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polarizability and enthalpy. Calculations performed at B3LYP/6-31G(2df,p) level of theory.
Authors Raghunathan Ramakrishnan
Pavlo O. Dral
Matthias Rupp
O. Anatole von Lilienfeld
DOI 10.60732/b82731e4
https://commons.datacite.org/doi.org/10.60732/b82731e4
https://doi.datacite.org/dois/10.60732%2Fb82731e4
https://doi.org/10.60732/b82731e4

Cite as: Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. "GDB 9 nature 2014." ColabFit, 2023. https://doi.org/10.60732/b82731e4.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (35.16%)
F (0.14%)
H (51.09%)
N (5.8%)
O (7.81%)
Number of Configurations 133,885
Number of Atoms 2,407,753
Links https://doi.org/10.6084/m9.figshare.c.978904.v5
https://doi.org/10.1038/sdata.2014.22
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_2s5grfmdez1q_0
Files colabfitspec.json

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