CC wB97XD/Def2-SVPD SCRF=DCM, G = -75.791996
DOI: 10.14469/hpc/8149 Metadata
Created: 2021-04-30 06:35
Last modified: 2021-04-30 10:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 71KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 150KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 426 | 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 | -75.791996 |
| inchi | InChI=1S/C2/c1-2 |
| inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |