FCH2CN-B3LYP/aug-cc-pvdz
DOI: 10.14469/hpc/8979 Metadata
Created: 2021-09-09 10:12
Last modified: 2021-10-27 15:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| FCH2CN.gjf | 589 | chemical/x-gaussian-input | Gaussian input file |
| FCH2CN.log | 160KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 901KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 917 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -231.999565 |
| inchi | InChI=1S/C2H2FN/c3-1-2-4/h1H2 |
| inchikey | GNFVFPBRMLIKIM-UHFFFAOYSA-N |