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
ColabFit ID :
DS_2s5grfmdez1q_0
Files :
colabfitspec.json
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.
Num. Configurations :
133,877
Num. Atoms :
2,407,626
Downloads :
36
Calculated Property Types :
cauchy_stress energy
Elements :
C (35.16%) F (0.14%) H (51.09%) N (5.8%) O (7.81%)
Methods :
DFT-B3LYP
Software :
Gaussian 09
Publication Link :
https://doi.org/10.1038/sdata.2014.22
Data Source Link :
https://doi.org/10.6084/m9.figshare.c.978904.v5
Configuration Sets by Name :
Configuration Sets by ID :
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