Phenylboronic acid, p, DCM, G = -408.597747, DG = +1.93
DOI: 10.14469/hpc/15390 Metadata
Created: 2025-07-15 08:37
Last modified: 2025-07-16 07:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| phenylboronic-acid-p.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| phenylboronic-acid-p.log | 298KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 23MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 41MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | blog |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -408.597747 |
| inchi | InChI=1S/C6H8BO2/c8-7(9)6-4-2-1-3-5-6/h2-5,8-9H,1H2 |
| inchikey | JIGCVYZJTLFCBL-UHFFFAOYSA-N |