BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, wB97XD, GS G = -3879.520332
DOI: 10.14469/hpc/10518 Metadata
Created: 2022-05-23 06:38
Last modified: 2022-05-27 06:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, wB97XD, GS.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10436 | Kinetic Isotope effects for catalytic amidation using boronate catalysts. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C30H28B2O5.C7H6O2.2CH5N/c1-21-13-11-14-22(2)27(21)31-33-29(25-17-7-5-8-18-25)35-32(37-31,28-23(3)15-12-16-24(28)4)36-30(34-31)26-19-9-6-10-20-26;8-7(9)6-4-2-1-3-5-6;2*1-2/h5-20H,1-4H3;1-5H,(H,8,9);2*2H2,1H3 |
| inchikey | KDDSGCGUSAQHNI-UHFFFAOYSA-N |