Water wB97XD/Def2-TZVPP, G = -76.437361
DOI: 10.14469/hpc/14239 Metadata
Created: 2024-05-05 07:16
Last modified: 2024-05-05 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| COLRUT-water-2.gjf | 289 | chemical/x-gaussian-input | Gaussian input file |
| COLRUT-water-2.log | 63KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 231KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 523 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14236 | Exploring Methanetriol - "the Formation of an Impossible Molecule" |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -76.437361 |
| inchi | InChI=1S/H2O/h1H2 |
| inchikey | XLYOFNOQVPJJNP-UHFFFAOYSA-N |