CF3COOH-H2O-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9277 Metadata
Created: 2021-10-08 13:36
Last modified: 2021-11-09 17:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CF3COOH.gjf | 680 | chemical/x-gaussian-input | Gaussian input file |
| CF3COOH.log | 113KB | 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 | -526.882232 |
| inchi | InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) |
| inchikey | DTQVDTLACAAQTR-UHFFFAOYSA-N |