Fluoroform-Acetonitrile-B3LYP+GD3BJ/aug-cc-pvdz
DOI: 10.14469/hpc/9372 Metadata
Created: 2021-10-08 13:51
Last modified: 2022-03-28 15:32
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| fluoroform.gjf | 550 | chemical/x-gaussian-input | Gaussian input file |
| fluoroform.log | 106KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 771KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 788 | 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 | -338.291230 |
| inchi | InChI=1S/CHF3/c2-1(3)4/h1H |
| inchikey | XPDWGBQVDMORPB-UHFFFAOYSA-N |