CICPEM, closed form, CDCl3 G = -890.142043 DG = 23.5
DOI: 10.14469/hpc/10295 Metadata
Created: 2022-03-27 16:59
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 |
|---|---|---|---|
| CICPEM.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| CICPEM.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 24MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | 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 | -890.142043 |
| inchi | InChI=1S/C17H14BFN2/c19-18(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-17-12-6-7-13-21(17)18/h1-13,20H |
| inchikey | ULNACPMAKUSAET-UHFFFAOYSA-N |