Bromo, chloro polysiphenol, Atropisomerisation Cl...Br, TS OH isomer, G = -3871.870876 ΔG‡ = 27.5
DOI: 10.14469/hpc/10750 Metadata
Created: 2022-07-28 17:40
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 |
|---|---|---|---|
| polysiphenol-Br,Cl 2-2-4.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| polysiphenol-Br,Cl 2-2-4.log | 710KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10740 | Atropisomerisation in bromochloropolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -3871.870876 |
| inchi | InChI=1S/C14H10BrClO4/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 | SBYTWRUNQKRJHX-UHFFFAOYSA-N |