Dimethoxyl-p-NMe2-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -620.200337
DOI: 10.14469/hpc/11870 Metadata
Created: 2022-11-14 19:59
Last modified: 2022-11-15 16:06
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-5.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -620.200337 |
| inchi | InChI=1S/C10H16BNO2/c1-12(2)10-7-5-9(6-8-10)11(13-3)14-4/h5-8H,1-4H3 |
| inchikey | YMBUQEPHXFFVKH-UHFFFAOYSA-N |