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Name GDB_9_nature_2014
Extended ID GDB_9_nature_2014_RamakrishnanDralRuppLilienfeld__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

Cite as: Ramakrishnan, R., Dral, P. O., Rupp, M., and Lilienfeld, O. A. "GDB 9 nature 2014." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (35.16%)
H (51.09%)
O (7.81%)
N (5.8%)
F (0.14%)
Number of Data Objects 133,885
Number of Configurations 133,885
Number of Atoms 2,407,753
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_2s5grfmdez1q_0
Files colabfitspec.json

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