NCNH3OH, 8 waters RP
DOI: 10.14469/hpc/359 Metadata
Created: 2016-04-05 14:10
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 | 6KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 6MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | chemical/x-cml | 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 |
---|---|
inchi | InChI=1S/CH3N2.8H2O.HO/c2-1-3;;;;;;;;;/h2H3;8*1H2;1H |
inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
inchikey | NEXBXPYCBHPOFM-UHFFFAOYSA-N |
inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
inchikey | NEXBXPYCBHPOFM-UHFFFAOYSA-N |