DCM, CCSD/Def2-TZVPPD, G =
DOI: 10.14469/hpc/7959 Metadata
Created: 2021-02-25 20:14
Last modified: 2021-02-27 16:31
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 | 410KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 497KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 755 | 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 | -958.192516 |
inchi | InChI=1S/CH2Cl2/c2-1-3/h1H2 |
inchikey | YMWUJEATGCHHMB-UHFFFAOYSA-N |