CO2 wB97XD/Def2-TZVPP, G =-188.614329
DOI: 10.14469/hpc/14253 Metadata
Created: 2024-05-08 17:16
Last modified: 2024-05-10 06:50
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CO2.gjf | 298 | chemical/x-gaussian-input | Gaussian input file |
| CO2.log | 80KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 444KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 509 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -188.614329 |
| inchi | InChI=1S/CO2/c2-1-3 |
| inchikey | CURLTUGMZLYLDI-UHFFFAOYSA-N |