dibromo-bis(dimethylmethylene) atropisomerism in polysiphenol, GS, iso G = -6140.584404
DOI: 10.14469/hpc/10788 Metadata
Created: 2022-08-04 12:43
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 |
---|---|---|---|
checkpoint-14-3-2-3-3-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
checkpoint-14-3-2-3-3-6.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 | -6140.584404 |
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 |
inchi | InChI=1S/C18H20Br2O4/c1-15(2)7-5-9(21)17(23)13(19-17)11(7)12-8(16(15,3)4)6-10(22)18(24)14(12)20-18/h5-6,19-24H,1-4H3/t17-,18-/m1/s1 |
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 | HPIDSWUGPQOKQC-QZTJIDSGSA-N |
inchikey | OYZFRPZLYFIKDH-UHFFFAOYSA-N |