p-isopropyl-MCP(Def2-tzvpp)
DOI: 10.14469/hpc/12880 Metadata
Created: 2023-07-18 20:29
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-isopropyl-MCP.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 4-isopropyl-MCP.log | 515KB | chemical/x-gaussian-log | Gaussian log file |
| 4-isopropyl-MCP.fchk | 16MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 4KB | 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 | -505.005722 |
| inchi | InChI=1S/C13H16/c1-10(2)13-7-5-12(6-8-13)9-11-3-4-11/h5-10H,3-4H2,1-2H3 |
| inchikey | WAVDPQBQXCYFJF-UHFFFAOYSA-N |