water trimer B3LYP+GD3+BG/Def2-SVPP, DCM, ⅓ G = -76.34489 ==> Def2 TZVPP
DOI: 10.14469/hpc/12186 Metadata
Created: 2023-01-04 16:25
Last modified: 2025-03-02 16:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS5 4-4-10-4-7-6.gjf | 745 | chemical/x-gaussian-input | Gaussian input file |
| TS5 4-4-10-4-7-6.log | 264KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 1KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -229.397672 |
| inchi | InChI=1S/3H2O/h3*1H2 |
| inchi | InChI=1S/H6O3/c1-4-2-6-3-5-1/h1-3H |
| inchi | InChI=1S/3H2O/h3*1H2 |
| inchikey | PUXGXXDOISLBDU-UHFFFAOYSA-N |
| inchikey | JLFVIEQMRKMAIT-UHFFFAOYSA-N |