C2, Triplet, UCCSD/Def2-SVPD
DOI: 10.14469/hpc/7978 Metadata
Created: 2021-03-06 07:51
Last modified: 2021-03-09 09:02
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 | 233KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 221KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 424 | 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 | -75.659988 |
inchi | InChI=1S/C2/c1-2 |
inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |