Dataset

ANI-2x-wB97X-631Gd


Download Original Data Files 143.9 MB
Download Dataset Parquet Files 12.8 GB

Species content of dataset



Name :
ANI-2x-wB97X-631Gd
Extended ID :
ANI-2x-wB97X-631Gd__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_rde4chkdmm18_0
ColabFit ID :
DS_rde4chkdmm18_0
Files :
colabfitspec.json
Description :
ANI-2x-wB97X-631Gd is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in Gaussian 09 at the wB97X level of theory using the 6-31G(d) basis set. Configuration sets are divided by number of atoms per structure.
Authors :
Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros
DOI :
10.60732/ac84253d https://commons.datacite.org/doi.org/10.60732/ac84253d https://doi.datacite.org/dois/10.60732%2Fac84253d https://doi.org/10.60732/ac84253d Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-wB97X-631Gd." ColabFit, 2024. https://doi.org/10.60732/ac84253d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,650,934
Num. Atoms :
146,725,202
Downloads :
1
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (28.42%) Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.55%) S (2.78%)
Methods :
DFT-ωB97X
Software :
Gaussian 09
Publication Link :
https://doi.org/10.1021/acs.jctc.0c00121
Data Source Link :
https://doi.org/10.5281/zenodo.10108942
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.