dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, TS iso, G = -6140.529505, DG = 34.5
DOI: 10.14469/hpc/10789 Metadata
Created: 2022-08-04 13:42
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 |
|---|---|---|---|
| input-7-5-5-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| input-7-5-5-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/10785 | Atropisomerisation in dibromo-bis(dimethylmethylene) Polysiphenol |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -6140.529505 |
| inchi | InChI=1S/C18H18Br2O4/c1-17(2)7-5-9(21)15(23)13(19)11(7)12-8(18(17,3)4)6-10(22)16(24)14(12)20/h5-6,21-24H,1-4H3 |
| inchikey | OYZFRPZLYFIKDH-UHFFFAOYSA-N |