Dimethoxyl-2,6-iPr-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, G = -721.957232
DOI: 10.14469/hpc/11717 Metadata
Created: 2022-11-06 08:13
Last modified: 2022-11-07 16:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Dimethoxyphenylborate-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| Dimethoxyphenylborate-3.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 4MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10353 | Amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -721.957232 |
| inchi | InChI=1S/C14H23BO2/c1-10(2)12-8-7-9-13(11(3)4)14(12)15(16-5)17-6/h7-11H,1-6H3 |
| inchikey | RRGZLXVLMHULPL-UHFFFAOYSA-N |