p-CH3-MCP(Def2-tzvpp)
DOI: 10.14469/hpc/12868 Metadata
Created: 2023-07-18 19:23
Last modified: 2023-07-23 09:01
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 4-CH3-MCP.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 4-CH3-MCP.log | 672KB | chemical/x-gaussian-log | Gaussian log file |
| 4-CH3-MCP.fchk | 10MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 3KB | 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 | -426.392134 |
| inchi | InChI=1S/C11H12/c1-9-2-4-10(5-3-9)8-11-6-7-11/h2-5,8H,6-7H2,1H3 |
| inchikey | NGPXSZNXZRTGNG-UHFFFAOYSA-N |