p-Ph-MCP (Def2-tzvpp)
DOI: 10.14469/hpc/12924 Metadata
Created: 2023-07-26 13:31
Last modified: 2023-07-31 12:38
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| 4-Ph-MCP.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 4-Ph-MCP.log | 864KB | chemical/x-gaussian-log | Gaussian log file |
| 4-Ph-MCP.fchk | 19MB | 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 | -618.171693 |
| inchi | InChI=1S/C16H14/c1-2-4-15(5-3-1)16-10-8-14(9-11-16)12-13-6-7-13/h1-5,8-12H,6-7H2 |
| inchikey | VCCNYMIIAXQWDH-UHFFFAOYSA-N |