Phenylboronic acid, G = -408.212856
DOI: 10.14469/hpc/15029 Metadata
Created: 2025-03-08 14:19
Last modified: 2025-03-12 16:33
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| phenylboronic-acid.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| phenylboronic-acid.log | 251KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 16MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -408.212856 |
| inchi | InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H |
| inchikey | HXITXNWTGFUOAU-UHFFFAOYSA-N |