Biphenyl boronate catalyst, C2 symmetry, G = -739.110844
DOI: 10.14469/hpc/12205 Metadata
Created: 2023-01-14 08:13
Last modified: 2025-03-02 16:07
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| biphenyl.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| biphenyl.log | 548KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 18MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -739.110844 |
| inchi | InChI=1S/C12H10B2O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8,15-16H |
| inchikey | KAJYCDQPYVIPHK-UHFFFAOYSA-N |