1,1,1-trifluoroethane-DCM-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9284 Metadata
Created: 2021-10-08 13:37
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 |
---|---|---|---|
1,1,1-trifluoroethane.gjf | 757 | chemical/x-gaussian-input | Gaussian input file |
1,1,1-trifluoroethane.log | 130KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | 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 | -377.599208 |
inchi | InChI=1S/C2H3F3/c1-2(3,4)5/h1H3 |
inchikey | UJPMYEOUBPIPHQ-UHFFFAOYSA-N |