C2 CCSD(T)/Def2-TZVPP G = -75.798722
DOI: 10.14469/hpc/7167 Metadata
Created: 2020-05-07 06:17
Last modified: 2020-05-08 06:51
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 | 234KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 240KB | 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 | -75.798722 |
inchi | InChI=1S/C2/c1-2 |
inchikey | LBVWYGNGGJURHQ-UHFFFAOYSA-N |