BOB cycle, o-Cl-Ph-B and benzoic acid, Reactant@ B3LYP+GD3BJ, G = -2961.215547
DOI: 10.14469/hpc/10502 Metadata
Created: 2022-05-16 09:26
Last modified: 2022-05-18 09:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-8.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-8.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 161MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10436 | Kinetic Isotope effects for catalytic amidation using boronate catalysts. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -2961.215547 |
| inchi | InChI=1S/C26H18B2Cl2O5.C7H6O2.2CH5N/c29-23-17-9-7-15-21(23)27-31-25(19-11-3-1-4-12-19)32-28(35-27,22-16-8-10-18-24(22)30)34-26(33-27)20-13-5-2-6-14-20;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-18H;1-5H,(H,8,9);2*2H2,1H3 |
| inchikey | SFCJPUSIGXVFGC-UHFFFAOYSA-N |