NUQKAM
DOI: 10.14469/hpc/8806 Metadata
Created: 2021-09-04 10:04
Last modified: 2021-09-04 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
NUQKAM.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
NUQKAM.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
DOI | Description |
---|---|
10.14469/hpc/333 | blog |
Subject Keywords
Keyword | Value |
---|---|
Gibbs_Energy | -1875.490009 |
inchi | InChI=1S/C18H18Cl2N2O2/c19-15-1-3-17-13(7-15)9-21(11-23-17)5-6-22-10-14-8-16(20)2-4-18(14)24-12-22/h1-4,7-8H,5-6,9-12H2 |
inchikey | OSRUIUKSCUMIKE-UHFFFAOYSA-N |