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 |