3-Br-MCP-2
DOI: 10.14469/hpc/12895 Metadata
Created: 2023-07-21 13:46
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-Br-MCP-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| 3-Br-MCP-2.log | 371KB | chemical/x-gaussian-log | Gaussian log file |
| 3-Br-MCP-2.fchk | 9MB | 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 | -2960.675973 |
| inchi | InChI=1S/C10H9Br/c11-10-3-1-2-9(7-10)6-8-4-5-8/h1-3,6-7H,4-5H2 |
| inchikey | CWXQMBJQIMQUCZ-UHFFFAOYSA-N |