White City, reactant complex, 2 benzoic + 1 benzylamine + H2O, G = -1245.275775
DOI: 10.14469/hpc/12405 Metadata
Created: 2023-03-21 12:19
Last modified: 2025-03-02 16:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| WC-react.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| WC-react.log | 509KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-6.fchk | 55MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 92MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1245.275775 |
| inchi | InChI=1S/C14H15NO2.C7H6O2.H2O/c16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-10,16H,11,15H2;1-5H,(H,8,9);1H2/t14-;;/m0../s1 |
| inchikey | WQKGFTUZGAOZST-UTLKBRERSA-N |