Acetone-CF3COOH-B3LYP-augpvdz
DOI: 10.14469/hpc/8568 Metadata
Created: 2021-07-21 09:37
Last modified: 2021-11-08 11:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 717 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 124KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 1KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/9857 | B3LYP/aug-cc-pvdz |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -526.873736 |
| inchi | InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7) |
| inchikey | DTQVDTLACAAQTR-UHFFFAOYSA-N |