LOCNOJ open G = -1158.120089
DOI: 10.14469/hpc/10298 Metadata
Created: 2022-03-28 13:49
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-9.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| LOCNOJ-9.log | 447KB | 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 | -1158.120089 |
| inchi | InChI=1S/C22H18BFN2O/c1-27-19-13-11-17(12-14-19)22(20-9-5-15-25-20)21-10-6-16-26(21)23(24)18-7-3-2-4-8-18/h2-16H,1H3/b22-20- |
| inchikey | ZCLISYIJGDXBAR-XDOYNYLZSA-N |