Dimethoxyl-2,6-di-OH-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G =-636.717911
DOI: 10.14469/hpc/11752 Metadata
Created: 2022-11-08 07:33
Last modified: 2022-11-09 11:11
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate.log | 886KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 2MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -636.717911 |
| inchi | InChI=1S/C8H11BO4/c1-12-9(13-2)8-6(10)4-3-5-7(8)11/h3-5,10-11H,1-2H3 |
| inchikey | XPDGGDPONKJOLP-UHFFFAOYSA-N |