TS 6-9, Def2-TZVPP, + Cl(-) G = -1234.988918 => alt Cl(-) position to avoid abstraction => G = -1234.990339 Mirror invert
DOI: 10.14469/hpc/14374 Metadata
Created: 2024-06-29 11:48
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 |
|---|---|---|---|
| TS6-9-invert-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| TS6-9-invert-2.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 | -1234.990339 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-15(8-4-1)17-11-14-20(17)18(16-9-10-16)19(20)12-5-2-6-13-19;/h1-8,12-13,16-18H,9-11,14H2;/t17-,18+,20-;/m0./s1 |
| inchikey | GVFVTDRFOSOGMO-LLSKDXDJSA-N |