NUJQUE, closed form (-54.5) in CDCl3 -139.4 G = -795.885689
DOI: 10.14469/hpc/10284 Metadata
Created: 2022-03-26 18:52
Last modified: 2022-04-04 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| NUJQUE-2-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| NUJQUE-2-2.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 |
| NUJQUE-N-O-795.873742.log | 651KB | chemical/x-gaussian-log | Gaussian log file for N/O transposed |
| NUJQUE-open-iso-795.830037.log | 1MB | chemical/x-gaussian-log | Gaussian log file for open isomer |
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 | -795.885689 |
| inchi | InChI=1S/C8H9BF2N2O.H2O/c1-12-8-13-7-5-3-2-4-6(7)9(10,11)14-8;/h2-5,12-13H,1H3;1H2 |
| inchi | InChI=1S/C8H11BF2N2O2/c1-12-8-13(17-15-16-12)7-5-3-2-4-6(7)9(14-8)10-11-9/h2-5H,15H2,1H3 |
| inchi | InChI=1S/C8H9BF2N2O.H2O/c1-12-8-13-7-5-3-2-4-6(7)9(10,11)14-8;/h2-5,12-13H,1H3;1H2 |
| inchikey | CAHNQHIYYQUPJN-UHFFFAOYSA-N |
| inchikey | LIYSFJGJTRIMFR-UHFFFAOYSA-N |