Difluoro polysiphenol, Atropisomerisation F...F TS superfine grid OH isomer, G = -1039.598652, ΔG‡ = 10.5 kcal/mol
DOI: 10.14469/hpc/10747 Metadata
Created: 2022-07-28 16:48
Last modified: 2022-07-30 16:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| FF1-7-2-5-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| FF1-7-2-5-4.log | 441KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10737 | Atropisomerisation in difluoropolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1039.598652 |
| inchi | InChI=1S/C14H10F2O4/c15-11-9-5(3-7(17)13(11)19)1-2-6-4-8(18)14(20)12(16)10(6)9/h3-4,17-20H,1-2H2 |
| inchikey | GKJOTESNYBMTJU-UHFFFAOYSA-N |