NH4OH, 2 waters RP
DOI: 10.14469/hpc/335 Metadata
Created: 2016-03-20 09:21
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 1KB | 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/H3N.3H2O/h1H3;3*1H2 |
inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
inchikey | NMSCOPXXYKZHEF-UHFFFAOYSA-N |
inchikey | Usage: babel [-i<input-type>] <name> [-o<output-type>] <name> |
inchikey | NMSCOPXXYKZHEF-UHFFFAOYSA-N |