Water, ωB97XD/Def2-TZVPP, G = -76.444280
DOI: 10.14469/hpc/12202 Metadata
Created: 2023-01-12 08:56
Last modified: 2025-02-15 14:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| water-2.gjf | 366 | chemical/x-gaussian-input | Gaussian input file |
| water-2.log | 68KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 232KB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 516 | chemical/x-cml | Optimised geometry |
| temp=383.85.log | 14KB | chemical/x-gaussian-log | Temp=384.85 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -76.444280 |
| inchi | InChI=1S/H2O/h1H2 |
| inchikey | XLYOFNOQVPJJNP-UHFFFAOYSA-N |