: + HCL, TS, Def2-TZVPP, G = -847.903804 IRC ==> 2 as ion pair -847.920109 (lowest = -847.921600)
DOI: 10.14469/hpc/12773 Metadata
Created: 2023-07-03 12:33
Last modified: 2024-06-23 07:57
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-8.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-8.log | 354KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 18MB | 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 | -847.920109 |
| inchi | InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2; |
| inchikey | NYMVEQCJWWTYDX-UHFFFAOYSA-N |