C6H5F-DMSO-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/8949 Metadata
Created: 2021-09-07 17:25
Last modified: 2021-10-27 14:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluorobenzene.gjf | 927 | chemical/x-gaussian-input | Gaussian input file |
| fluorobenzene.log | 157KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9858 | B3LYP+GD3BJ/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -331.485236 |
| inchi | InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H |
| inchikey | PYLWMHQQBFSUBP-UHFFFAOYSA-N |