ZICMIJ, open form as inflexion point (hidden intermediate) G = -934.291585 DG = 13.7 19F = -81.2, -86.7
DOI: 10.14469/hpc/10296 Metadata
Created: 2022-03-28 07:02
Last modified: 2022-03-28 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ZICMIJ-7-2-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| ZICMIJ-7-2-6.log | 287KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 22MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -934.291585 |
| inchi | InChI=1S/C15H14BF2NO/c1-19(2)15(20)13-10-6-9-12(14(13)16(17)18)11-7-4-3-5-8-11/h3-10H,1-2H3 |
| inchikey | MAAFVCMBEZACMG-UHFFFAOYSA-N |