Atropisomerisation in dichloro polysiphenol, Cl...Cl bond, TS G = -1760.313076 ΔG‡ = 26.3 kcal/mol
DOI: 10.14469/hpc/3885 Metadata
Created: 2018-03-12 06:56
Last modified: 2022-07-28 15:59
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 526KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 4KB | application/xml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10735 | Atropisomerisation in dichloropolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C14H10Cl2O4/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 | NRMHOUWDNIUUDV-UHFFFAOYSA-N |