TS7: o-Cl-Ph-B three boron + three benzylamine on B no H2O, reactant for KIE, dispersion complex, G = -4197.440015
DOI: 10.14469/hpc/12451 Metadata
Created: 2023-04-08 07:27
Last modified: 2025-03-02 17:02
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS7-reactant-5.gjf | 7KB | chemical/x-gaussian-input | Gaussian input file |
| TS7-reactant-5.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 340MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 0 | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/15018 | Catalytic amidation: Miscellaneous |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -4197.440015 |
| inchi | InChI=1S/C32H30B3Cl3N2O3.C7H9N.2C7H6O2/c36-30-20-10-7-17-27(30)33(39-23-25-13-3-1-4-14-25)42-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)43-34(41)28-18-8-11-21-31(28)37;8-6-7-4-2-1-3-5-7;2*8-7(9)6-4-2-1-3-5-6/h1-22,39,41H,23-24,40H2;1-5H,6,8H2;2*1-5H,(H,8,9) |
| inchikey | UTGHUAIANRUGDY-UHFFFAOYSA-N |