RbFSiMe3-cyclopropyl ring opening, G = -728.404692 Def2-TZVPP freq
DOI: 10.14469/hpc/11102 Metadata
Created: 2022-08-31 09:07
Last modified: 2025-03-27 14:13
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| RbFMe3Si-cyclopropyl-3.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| RbFMe3Si-cyclopropyl-3.log | 251KB | chemical/x-gaussian-log | Gaussian log file |
| FMe3Si-cyclopropyl-2.fchk | 15MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/2097 | Error |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -729.026756 |
| inchi | InChI=1S/C8H18FSi.Rb/c1-6-8(7-2)10(3,4,5)9;/h6-8H,1-5H3; |
| inchikey | ITWWZMSKEZJJPZ-UHFFFAOYSA-N |