PhICC + 1,4-dihydrobenzene, Def2-SVPD guess(mix) G = -838.070045 <S**2>= 0.3450 IRC reverse
DOI: 10.14469/hpc/7640 Metadata
Created: 2020-12-09 15:31
Last modified: 2020-12-10 15:26
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 11MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 3KB | 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 |
|---|---|
| inchi | InChI=1S/C6H5I.C6H7.C2H/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2/h1-5H;1-5H,6H2;1H |
| inchikey | BWPFNARMAAXFAM-UHFFFAOYSA-N |