3-iPr-MCP-2
DOI: 10.14469/hpc/12899 Metadata
Created: 2023-07-21 14:04
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 |
|---|---|---|---|
| 3-iPr-MCP-2.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| 3-iPr-MCP-2.log | 548KB | chemical/x-gaussian-log | Gaussian log file |
| 3-iPr-MCP-2.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 | -505.005977 |
| inchi | InChI=1S/C13H16/c1-10(2)13-5-3-4-12(9-13)8-11-6-7-11/h3-5,8-10H,6-7H2,1-2H3 |
| inchikey | RRULVKJLNRECBT-UHFFFAOYSA-N |