CUJSEG, open form, CDCl3, R=H G = -1623.122442
DOI: 10.14469/hpc/10324 Metadata
Created: 2022-03-31 20:24
Last modified: 2022-04-02 07:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| CUJSAC-2-6-6.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| CUJSAC-2-6-6.log | 561KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 58MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
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 | -1623.122442 |
| inchi | InChI=1S/C23H23BF6N2/c1-7-14-10(3)16(31-12(14)5)9-17-11(4)15(8-2)13(6)32(17)24(30)18-19(25)21(27)23(29)22(28)20(18)26/h9H,7-8H2,1-6H3/b16-9- |
| inchikey | DGWZQDAFFGVDAL-SXGWCWSVSA-N |