5-S-O
DOI: 10.14469/hpc/2359 Metadata
Created: 2017-03-25 16:52
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 | 812 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 205KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 171KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C4H5OS/c5-6-1-2(6)4(6)3(1)6/h1-4,6H/t1-,2+,3-,4+ |
inchi | InChI=1S/C4H4OS/c5-6-1-2(6)4(6)3(1)6/h1-4H/q+1/t1-,2+,3-,4+ |
inchi | InChI=1S/C4H5OS/c5-6-1-2(6)4(6)3(1)6/h1-4,6H/t1-,2+,3-,4+ |
inchikey | NTWUYNIJWBNSOZ-GNSDDBTRSA-N |
inchikey | PELVUDCNFOZGEL-GNSDDBTRSA-N |
inchikey | NTWUYNIJWBNSOZ-GNSDDBTRSA-N |