Benzene 1A1g CCSD/Def2-SVP, Kekule B2u mode 1337 cm-1
DOI: 10.14469/hpc/6623 Metadata
Created: 2020-01-03 20:07
Last modified: 2020-01-04 10:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation C-C bond lengths 1.401 Quintet 1.463 Septet 1.550
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 350KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 808KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | application/xml | Optimised geometry |
wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
benzene-singlet-fc-light.log | 51KB | chemical/x-gaussian-log | Gaussian log file with light hydrogens |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/6624 | The singlet and open shell high-spin states of [4], [6] and [8]-annulenes and their Kekule vibrational modes |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -231.281118 |
inchi | InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H |
inchikey | UHOVQNZJYSORNB-UHFFFAOYSA-N |