MeI-CC + CC-IMe, C2h reactant, Def2-SVPD Cs symmetry G = -827.090961
DOI: 10.14469/hpc/7612 Metadata
Created: 2020-12-06 08:17
Last modified: 2020-12-06 16:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 336KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | 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 | -827.090961 |
inchi | InChI=1S/2C2I.2CH3/c2*1-2-3;;/h;;2*1H3 |
inchi | InChI=1S/C6H6I2/c1-7-3-5-8(2)6-4-7/h1-2H3 |
inchi | InChI=1S/2C2I.2CH3/c2*1-2-3;;/h;;2*1H3 |
inchikey | JGBKMEAYAPFQFZ-UHFFFAOYSA-N |
inchikey | WZAKPWRVQAHWMO-UHFFFAOYSA-N |