PA: HCCIPh (+), DH -605.444269
DOI: 10.14469/hpc/7796 Metadata
Created: 2021-01-13 13:27
Last modified: 2021-01-15 09:59
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 | 317KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | 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 | -605.487490 |
| inchi | InChI=1S/C8H7I/c1-2-9-8-6-4-3-5-7-8/h1,3-7,9H |
| inchi | InChI=1S/C6H5.C2HI/c1-2-4-6-5-3-1;1-2-3/h1-5H;1H |
| inchikey | BHEDXEGMXFPAMA-UHFFFAOYSA-N |
| inchikey | NSFFTEQOUHZDAG-UHFFFAOYSA-N |