PhB(OH)2 G = -408.388488
DOI: 10.14469/hpc/15082 Metadata
Created: 2025-03-28 06:03
Last modified: 2025-04-01 08:53
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| Phboronate.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| Phboronate.log | 93KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14990 | Catalytic amidation: Reactants and Product |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -408.388488 |
| inchi | InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H |
| inchikey | HXITXNWTGFUOAU-UHFFFAOYSA-N |