CUJSEG, closed form, R=H, CDCl3, Cs symmetry 19F = -174.1 G = -1623.187374
DOI: 10.14469/hpc/10299 Metadata
Created: 2022-03-29 07:23
Last modified: 2022-03-29 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CUJSAC-8-2.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| CUJSAC-8-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 59MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 7KB | 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 | -1623.187374 |
| inchi | InChI=1S/C23H23BF6N2/c1-7-14-10(3)16-9-17-11(4)15(8-2)13(6)32(17)24(30,31(16)12(14)5)18-19(25)21(27)23(29)22(28)20(18)26/h9H,7-8H2,1-6H3 |
| inchikey | CAVPGHVRQJLENP-UHFFFAOYSA-N |