vinyl iodide CCSD(T)/Def2-svp/SCRF=DCM G = -374.462443 =-450.133489
DOI: 10.14469/hpc/7171 Metadata
Created: 2020-05-08 06:37
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 296KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 880 | 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 | -374.462443 |
| inchi | InChI=1S/C2H3I/c1-2-3/h2H,1H2 |
| inchikey | GHXZPUGJZVBLGC-UHFFFAOYSA-N |