TS 9-10a -773.725065 (IRC) => Def2-TZVPP, G = -774.564298 + Cl(-) G = -1234.984694
DOI: 10.14469/hpc/12654 Metadata
Created: 2023-06-06 08:12
Last modified: 2024-06-23 07:42
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 73358-3.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 73358-3.log | 818KB | 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 |
| 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 | -1234.984694 |
| inchi | InChI=1S/C20H21.Cl/c1-3-7-17(8-4-1)19-13-14-20(19,15-16-11-12-16)18-9-5-2-6-10-18;/h1-10,15-16,19H,11-14H2;/t19-,20-;/m0./s1 |
| inchikey | SSJMKBQHFQFHEU-FKLPMGAJSA-N |