5-O triplet
DOI: 10.14469/hpc/2351 Metadata
Created: 2017-03-25 16:03
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 | 802 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 332KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 3MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | chemical/x-cml | Optimised geometry |
wavefunction.wfn | 210KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H |
inchi | InChI=1S/C4H5O/c1-2-4-3(1)5(1,2)4/h1-5H/t1-,2+,3-,4+ |
inchi | InChI=1S/C4H5O/c5-4-2-1-3-4/h1-5H |
inchikey | RBDSBUMIPMPKEU-UHFFFAOYSA-N |
inchikey | MKLQOYPGKLIULY-GNSDDBTRSA-N |
inchikey | RBDSBUMIPMPKEU-UHFFFAOYSA-N |