TS3 C-O break, Def2-SVPP, using B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 => Boron removal G = -1167.433797
DOI: 10.14469/hpc/12006 Metadata
Created: 2022-12-10 12:59
Last modified: 2025-03-03 04:47
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ts-2-6-12-5.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| ts-2-6-12-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1167.433797 |
| inchi | InChI=1S/C14H14NO.C7H6O2.HO/c16-14(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;/h1-10H,11,15H2;1-5H,(H,8,9);1H |
| inchikey | FSCFJOLGAFFNHX-UHFFFAOYSA-N |