anomeric OH centre
DOI: 10.14469/hpc/1206 Metadata
Created: 2016-08-07 20:11
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 | 920 | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 660KB | 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/CH4O2.CH3O/c1-3-2;1-2/h2H,1H3;1H3 |
inchikey | CPYJFKDZJSHSOV-UHFFFAOYSA-N |