Planar COT, IRC
DOI: 10.14469/hpc/12545 Metadata
Created: 2023-05-13 11:27
Last modified: 2023-05-14 19:12
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| planar-COT-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| planar-COT-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| planar-COT.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-8H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,8-6-,8-7- |
| inchikey | KDUIUFJBNGTBMD-BONZMOEMSA-N |