TS7: o-Cl-Ph-B(OH)2, two boron + three benzylamine, Def2-TZVPP G = -3405.853228 (Reactant -3,405.903948) DG = 31.8
DOI: 10.14469/hpc/12470 Metadata
Created: 2023-04-12 07:54
Last modified: 2025-02-14 20:14
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2B3A-H2O-7-4.gjf | 6KB | chemical/x-gaussian-input | Gaussian input file |
| 2B3A-H2O-7-4.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 264MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14983 | Catalytic amidation: two boron + three amine |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3405.853228 |
| inchi | InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H9N.C7H5O2/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H,6,8H2;1-5H |
| inchikey | YWPZODCVKNDLMT-UHFFFAOYSA-N |