pinned-polar
DOI: 10.14469/hpc/1987 Metadata
Created: 2016-12-17 21:27
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 | 1KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 2KB | 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/C11H4N6/c12-1-6-7(2-13)9(4-15)11-10(8(6)3-14)16-5-17-11/h16-17H,5H2 |
inchikey | CQOPRMKOZSNTAY-UHFFFAOYSA-N |