UYELAN, 19F -56.4 19F expt Benzene -58.8 calc
DOI: 10.14469/hpc/10279 Metadata
Created: 2022-03-26 07:06
Last modified: 2022-03-26 08:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| UYELAN.gjf | 5KB | chemical/x-gaussian-input | Gaussian input file |
| UYELAN.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 83MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 10KB | 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 | -1317.969678 |
| inchi | InChI=1S/C28H45BF2/c1-9-25(10-2)18-27(13-5,14-6)22-20(25)17-21-23(24(22)29(30)31)28(15-7,16-8)19-26(21,11-3)12-4/h17H,9-16,18-19H2,1-8H3 |
| inchikey | DEDQDBCGPKLTCW-UHFFFAOYSA-N |