TS 6 - 11, G = -773.728780 => Def2-TZVPP + Cl(-) => Alt Cl(-) G = -1234.978289 => epimer TS G = -1234.979205
DOI: 10.14469/hpc/14371 Metadata
Created: 2024-06-28 14:10
Last modified: 2024-06-29 15:21
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 6-11-epimer.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 6-11-epimer.log | 3MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 37MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| Rawbinaryarray.baf | 67MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/14360 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1234.979205 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)18-13-14-19(18)20(17-11-12-17)16-9-5-2-6-10-16;/h1-10,17-18,20H,11-14H2;/t18-,20-;/m0./s1 |
| inchikey | PMWRLBTUVJJIRP-MKSBGGEFSA-N |