TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 IRC
DOI: 10.14469/hpc/14357 Metadata
Created: 2024-06-22 06:31
Last modified: 2024-06-23 07:36
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| TS9-12b.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| TS9-12b.log | 3MB | 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 |
|---|---|
| inchi | InChI=1S/C20H21.Cl/c1-3-8-17(9-4-1)10-7-13-20(16-18-14-15-18)19-11-5-2-6-12-19;/h1-6,8-12,16,18H,7,13-15H2;/b20-16+; |
| inchikey | JXSDMXOORUOHTK-QTNJPTFUSA-N |