NUJQUE, open form (-54.5) CDCl3 calc -88, -94.
DOI: 10.14469/hpc/10283 Metadata
Created: 2022-03-26 18:48
Last modified: 2022-03-28 07:04
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NUJQUE-open-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| NUJQUE-open-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 13MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -795.854858 |
| inchi | InChI=1S/C8H9BF2N2O.H2O/c1-12-8(14)13-7-5-3-2-4-6(7)9(10)11;/h2-5H,1H3,(H2,12,13,14);1H2 |
| inchikey | YIZZZOASEXFSEW-UHFFFAOYSA-N |