5-O-O
DOI: 10.14469/hpc/2355 Metadata
Created: 2017-03-25 16:28
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 | 811 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 219KB | 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 | 138KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C4H4O2/c5-6-4-2-1-3-4/h1-4H |
inchi | InChI=1S/C4H4O2/c5-6-1-2(6)4(6)3(1)6/h1-4H/t1-,2+,3-,4+ |
inchi | InChI=1S/C4H4O2/c5-6-4-2-1-3-4/h1-4H |
inchikey | LHBJVROWVNCTGI-UHFFFAOYSA-N |
inchikey | RZHMTDKZMNANMY-GNSDDBTRSA-N |
inchikey | LHBJVROWVNCTGI-UHFFFAOYSA-N |