TS 11-2b, G = -773.725632, IRC (smaller Gnorm) ==> + Cl(-) in alt position, G = -1234.984713 ==> TS 11-13 G = -1234.982426
DOI: 10.14469/hpc/14383 Metadata
Created: 2024-07-01 06:22
Last modified: 2024-08-01 14:15
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-24-3-5.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-24-3-5.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-24.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 | -1234.982426 |
| inchi | InChI=1S/C20H21.Cl/c1-3-8-16(9-4-1)19-12-7-15-20(19,18-13-14-18)17-10-5-2-6-11-17;/h1-6,8-11,15,18-19H,7,12-14H2;/t19-,20-;/m0./s1 |
| inchikey | OLUKAMRVLVUKAP-FKLPMGAJSA-N |