Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -945.875865 rotamer => -945.875859
DOI: 10.14469/hpc/11779 Metadata
Created: 2022-11-11 12:51
Last modified: 2022-11-15 16:05
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-4.log | 864KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 1MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/11700 | Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R' |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -945.875859 |
| inchi | InChI=1S/C8H10BClO2/c1-11-9(12-2)7-5-3-4-6-8(7)10/h3-6H,1-2H3 |
| inchikey | ZIBSVHYBUJVJIZ-UHFFFAOYSA-N |