TBUCBD01 CBD itself, D2h 2d Def2-TZVPP triplet rohf -154.659060
DOI: 10.14469/hpc/4928 Metadata
Created: 2019-01-03 09:15
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
input.gjf | 664 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 330KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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 | -154.659060 |
inchi | InChI=1S/C4H4/c1-2-4-3-1/h1-4H |
inchi | InChI=1S/C4H4/c1-3-2-4(1)3/h1-4H |
inchikey | DXNMIBYMSNKIBU-UHFFFAOYSA-N |
inchikey | HWEQKSVYKBUIIK-UHFFFAOYSA-N |