BOB cycle, 2,6-di-Cl-Ph-B and phenylbenzoic acid, wB97XD, GS G =-3879.520326
DOI: 10.14469/hpc/10520 Metadata
Created: 2022-05-25 07:59
Last modified: 2022-05-27 06:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-3-10-12-8-2.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-3-10-12-8-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 170MB | 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 | -3879.520326 |
| inchi | InChI=1S/C26H16B2Cl4O5.C7H6O2.2CH5N/c29-19-13-7-14-20(30)23(19)27-33-25(17-9-3-1-4-10-17)34-28(37-27,24-21(31)15-8-16-22(24)32)36-26(35-27)18-11-5-2-6-12-18;8-7(9)6-4-2-1-3-5-6;2*1-2/h1-16H;1-5H,(H,8,9);2*2H2,1H3 |
| inchikey | ZVAOGFMZCXYAGD-UHFFFAOYSA-N |