C14 B3LYP/6-31G(d) Kekule mode = 1115 cm-1
DOI: 10.14469/hpc/6076 Metadata
Created: 2019-09-01 07:53
Last modified: 2019-09-01 08:00
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 | 157KB | 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 | -532.985203 |
inchi | InChI=1S/C14/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1 |
inchi | InChI=1S/C14H2/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1,14H |
inchikey | ZMYLPQSIIRATJM-UHFFFAOYSA-N |
inchikey | XBWOKPHPWWBPDK-UHFFFAOYSA-N |
inchikey | ZMYLPQSIIRATJM-UHFFFAOYSA-N |