Dataset
GDB_9_nature_2014
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| Name | GDB_9_nature_2014 |
|---|---|
| Extended ID | GDB_9_nature_2014_RamakrishnanDralRuppLilienfeld__DS_p2a29dcutz7z_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 |
| 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 |
| 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) |
| Data Objects | Too many to display |
| ColabFit ID | DS_p2a29dcutz7z_0 |
| Files | colabfitspec.json |
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