o-Cl-Ph(OH)2, ωB97XD/Def2-TZVPP, G = -867.834842
DOI: 10.14469/hpc/12200 Metadata
Created: 2023-01-12 08:52
Last modified: 2025-03-07 15:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-6-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-6-2.log | 239KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -867.834842 |
| inchi | InChI=1S/C6H6BClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H |
| inchikey | RRCMGJCFMJBHQC-UHFFFAOYSA-N |