TS 5 to 9, Def2-TZVPP G = -774.558275 +Cl(-) => G = -1234.980891
DOI: 10.14469/hpc/12650 Metadata
Created: 2023-06-05 07:17
Last modified: 2024-06-23 07:35
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 72195-2-3-2-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 72195-2-3-2-5.log | 373KB | 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 |
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 | -1234.980891 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-16(8-4-1)15-20(13-14-20)19(18-11-12-18)17-9-5-2-6-10-17;/h1-10,15,18-19H,11-14H2;/t19-;/m0./s1 |
| inchikey | DRTIOOGNIRLUHF-FYZYNONXSA-N |