p-NHMe2-MCP-cation (Def2-tzvpp)
DOI: 10.14469/hpc/12906 Metadata
Created: 2023-07-22 20:08
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-NHMe2-MCP-cation.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 4-NHMe2-MCP-cation.log | 674KB | chemical/x-gaussian-log | Gaussian log file |
| 4-NHMe2-MCP-cation.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 | -521.476509 |
| inchi | InChI=1S/C12H16N/c1-13(2)12-7-5-11(6-8-12)9-10-3-4-10/h5-9,13H,3-4H2,1-2H3 |
| inchikey | SPZPYGNGZBADMG-UHFFFAOYSA-N |