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 |