LOCNOJ closed, G = -1158.171541 F = -166.3
DOI: 10.14469/hpc/10297 Metadata
Created: 2022-03-28 07:04
Last modified: 2022-03-29 07:24
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| LOCNOJ.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| LOCNOJ.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 40MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 6KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10261 | 4.2. Dissociative equilibria between 3- and 4-coordinate boron probed using 19F NMR shifts |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1158.171541 |
| inchi | InChI=1S/C22H18BFN2O/c1-27-19-13-11-17(12-14-19)22-20-9-5-15-25(20)23(24,18-7-3-2-4-8-18)26-16-6-10-21(22)26/h2-16H,1H3 |
| inchikey | RBKRIJNAHIUPHE-UHFFFAOYSA-N |