2 + Cl(-), Def2-TZVPP TS for HCl addition G = -1235.051588 IRC
DOI: 10.14469/hpc/12658 Metadata
Created: 2023-06-07 13:17
Last modified: 2024-06-23 07:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| checkpoint-6.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| checkpoint-6.log | 11MB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint-6.fchk | 38MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 64MB | 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/C20H20.ClH/c1-3-7-15(8-4-1)18-13-14-19(16-11-12-16)20(18)17-9-5-2-6-10-17;/h1-10,16,18H,11-14H2;1H/t18-;/m0./s1 |
| inchikey | JIKIIHAOKNZNIU-FERBBOLQSA-N |