o-Cl-Ph-B(OH)2-NH2CH2Ph Def2 TZVPP, G = -1194.982592
DOI: 10.14469/hpc/12177 Metadata
Created: 2022-12-28 09:38
Last modified: 2025-03-02 15:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| PhB(OH)2-NH2NBz-rot 3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| PhB(OH)2-NH2NBz-rot 3.log | 254KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1194.982592 |
| inchi | InChI=1S/C13H15BClNO2/c15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11/h1-9,17-18H,10,16H2 |
| inchi | InChI=1S/C7H9N.C6H6BClO2/c8-6-7-4-2-1-3-5-7;8-6-4-2-1-3-5(6)7(9)10/h1-5H,6,8H2;1-4,9-10H |
| inchi | InChI=1S/C13H15BClNO2/c15-13-9-5-4-8-12(13)14(17,18)16-10-11-6-2-1-3-7-11/h1-9,17-18H,10,16H2 |
| inchikey | TYJQGYSHJGNKBA-UHFFFAOYSA-N |
| inchikey | KYFVJFKUTQCODC-UHFFFAOYSA-N |