p-OMe-MCP(Def2-tzvpp)
DOI: 10.14469/hpc/12876 Metadata
Created: 2023-07-18 20:15
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-OCH3-MCP.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 4-OCH3-MCP.log | 692KB | chemical/x-gaussian-log | Gaussian log file |
| 4-OCH3-MCP.fchk | 12MB | 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 | -501.628304 |
| inchi | InChI=1S/C11H12O/c1-12-11-6-4-10(5-7-11)8-9-2-3-9/h4-8H,2-3H2,1H3 |
| inchikey | CSTHEJHWGOBADJ-UHFFFAOYSA-N |