diphenyldiboronic acid + 3H2O, with B-O bond dissociated ΔG=-969.028076, ΔΔG = -6.4 kcal/mol
DOI: 10.14469/hpc/5033 Metadata
Created: 2019-02-10 20:40
Last modified: 2019-02-10 21:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 341KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 25MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/5030 | A solid-supported arylboronic acid catalyst for direct amidation |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -969.028076 |