Benzene 5A1g UCCSD/Def2-TZVPP Kekule B2u mode = 1572 cm-1 (two paired, four unpaired)
DOI: 10.14469/hpc/6719 Metadata
Created: 2020-01-17 08:34
Last modified: 2020-01-17 15:28
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 | 606KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 | -231.396970 |
inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
inchikey | UHOVQNZJYSORNB-UHFFFAOYSA-N |