C2 CCSD(T)/Def2-SVP/DCM E = -75.6569884, G = -75.671046
DOI: 10.14469/hpc/7170 Metadata
Created: 2020-05-08 06:36
Last modified: 2020-05-08 07:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 918 | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 250KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 114KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 424 | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -75.671046 |
| inchi | InChI=1S/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |