TS7: Tethered (Ph-B(OH)2) trisphenyl reactant, C2 symmetry, G = -1148.449921
DOI: 10.14469/hpc/12211 Metadata
Created: 2023-01-21 15:10
Last modified: 2025-02-15 10:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| trisphenylboronate-C2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| trisphenylboronate-C2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 48MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14989 | Catalytic amidation: Tethered experiments |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1148.449921 |
| inchi | InChI=1S/C20H17B3O4/c24-21-18-10-3-1-6-14(18)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22(25)27-23(26-21)20(16)17/h1-11,24-25H,12-13H2 |
| inchikey | KOKYYNJYKQPLQN-UHFFFAOYSA-N |