Parent phenyl MCP
DOI: 10.14469/hpc/12733 Metadata
Created: 2023-06-27 09:50
Last modified: 2023-07-06 11:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| MCP.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| MCP.log | 316KB | chemical/x-gaussian-log | Gaussian log file |
| MCP.fchk | 8MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | 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 | -387.077747 |
| inchi | InChI=1S/C10H10/c1-2-4-9(5-3-1)8-10-6-7-10/h1-5,8H,6-7H2 |
| inchikey | VXAOEHNEGSMNAU-UHFFFAOYSA-N |