FH...CC pi CCSD only Cs
DOI: 10.14469/hpc/6591 Metadata
Created: 2020-01-01 14:13
Last modified: 2020-01-01 17:16
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 678 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 656KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 629 | 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 | -176.103057 |
inchi | InChI=1S/C2.FH/c1-2;/h;1H |
inchi | InChI=1S/C2HF/c3-4-1-2-4 |
inchi | InChI=1S/C2.FH/c1-2;/h;1H |
inchikey | PPSXHBSHRLPLTB-UHFFFAOYSA-N |
inchikey | RBUCEUZFGSWWEL-UHFFFAOYSA-N |