Dimethyl polysiphenol, Atropisomerisation Me-Me, TS, G = -919.703854, DG = 27.9 kcal/mol
DOI: 10.14469/hpc/10730 Metadata
Created: 2022-07-28 10:05
Last modified: 2022-07-29 07:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| gaussian-16.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian-16.log | 966KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 6MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10738 | Atropisomerisation in dimethylpolysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -919.703854 |
| inchi | InChI=1S/C16H16O4/c1-7-13-9(5-11(17)15(7)19)3-4-10-6-12(18)16(20)8(2)14(10)13/h5-6,17-20H,3-4H2,1-2H3 |
| inchikey | JTPXOTTWDJVHCY-UHFFFAOYSA-N |