COD 3Ag Triplet wB97XD/Def2-SVP B2g vibration cm-1 Eu vibration 1773 cm-1 E3u vibration 1268 cm-1 (six paired, two unpaired electrons)
DOI: 10.14469/hpc/6641 Metadata
Created: 2020-01-06 06:59
Last modified: 2020-01-06 07:44
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 | 249KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | 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 | -309.121101 |
| inchi | InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- |
| inchikey | KDUIUFJBNGTBMD-BONZMOEMSA-N |