DCM C2v, Def2-SVPD, G =
DOI: 10.14469/hpc/7908 Metadata
Created: 2021-02-23 15:17
Last modified: 2021-02-23 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 424KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 757 | 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 | -958.207666 |
inchi | InChI=1S/CH2Cl2/c2-1-3/h1H2 |
inchikey | YMWUJEATGCHHMB-UHFFFAOYSA-N |