2 MCPs with 1 HCl close to the 'allylic' carbon (def2tzvpp)
DOI: 10.14469/hpc/12820 Metadata
Created: 2023-07-07 12:54
Last modified: 2023-07-23 09:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 2MCP with HCl_near.gjf | 3KB | chemical/x-gaussian-input | Gaussian input file |
| 2MCP with HCl_near.log | 374KB | 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 |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/12674 | Chenlin's 1st project |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1234.929318 |
| inchi | InChI=1S/2C10H10.ClH/c2*1-2-4-9(5-3-1)8-10-6-7-10;/h2*1-5,8H,6-7H2;1H |
| inchikey | TWOCKSJENIADIR-UHFFFAOYSA-N |