Atropisomerism in 4,5-difluoro-2,3,6,7-tetramethoxyphenanthrene, TS, G = -1196.637984 ΔG‡ = 11.0
DOI: 10.14469/hpc/10790 Metadata
Created: 2022-08-04 19:34
Last modified: 2022-08-05 20:10
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| FF1-7-2-5-5-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| FF1-7-2-5-5-2.log | 601KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10737 | Atropisomerisation in difluoropolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1196.637984 |
| inchi | InChI=1S/C18H18F2O4/c1-21-11-7-9-5-6-10-8-12(22-2)18(24-4)16(20)14(10)13(9)15(19)17(11)23-3/h7-8H,5-6H2,1-4H3 |
| inchikey | DVOJHVLLZCHGJQ-UHFFFAOYSA-N |