EHS TS
DOI: 10.14469/hpc/5602 Metadata
Created: 2019-05-04 07:25
Last modified: 2019-05-04 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 731 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 172KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 911 | 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 |
---|---|
inchi | InChI=1S/CO.CH3.Cl/c1-2;;/h;1H3; |
inchikey | NQNRTJDGLPYAKZ-UHFFFAOYSA-N |