p-nitro-MCP(Def2-tzvpp)
DOI: 10.14469/hpc/12874 Metadata
Created: 2023-07-18 20:05
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-NO2-MCP.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 4-NO2-MCP.log | 395KB | chemical/x-gaussian-log | Gaussian log file |
| 4-NO2-MCP.fchk | 11MB | 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 | -591.681487 |
| inchi | InChI=1S/C10H9NO2/c12-11(13)10-5-3-9(4-6-10)7-8-1-2-8/h3-7H,1-2H2 |
| inchikey | BUEJDARLLJTOQG-UHFFFAOYSA-N |