Water, B3LYP+GD3+BJ/Def2-TZVPP, Toluene, G = -76.474609 @ temp=383.85
DOI: 10.14469/hpc/12585 Metadata
Created: 2023-05-25 13:32
Last modified: 2023-05-30 09:40
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| water-2-2-2-2.gjf | 409 | chemical/x-gaussian-input | Gaussian input file |
| water-2-2-2-2.log | 80KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 232KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 523 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12480 | On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -76.474609 |
| inchi | InChI=1S/H2O/h1H2 |
| inchikey | XLYOFNOQVPJJNP-UHFFFAOYSA-N |