FEHYOG
DOI: 10.14469/hpc/8769 Metadata
Created: 2021-08-23 19:38
Last modified: 2021-08-27 06:56
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| FEHYOG.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| FEHYOG.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 61MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1459.769178 |
| inchi | InChI=1S/C26H16F2N2O2/c27-19-13-9-17(10-14-19)25-29(21-5-1-3-7-23(21)31-25)26(18-11-15-20(28)16-12-18)30(25)22-6-2-4-8-24(22)32-26/h1-16H/t25-,26- |
| inchikey | XAPLRMJXTVPSAQ-DIVCQZSQSA-N |