Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, OMe => OH G = -867.378739
DOI: 10.14469/hpc/11904 Metadata
Created: 2022-11-23 11:22
Last modified: 2025-03-02 16:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-6.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-6.log | 384KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -867.378739 |
| inchi | InChI=1S/C6H6BClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H |
| inchikey | RRCMGJCFMJBHQC-UHFFFAOYSA-N |