Re-run of Cheryl's MCP cation and Cl ion pair input file with chloroform as solvent
DOI: 10.14469/hpc/12725 Metadata
Created: 2023-06-26 11:40
Last modified: 2023-07-06 11:49
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ion_pair_chloroform.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| ion_pair_chloroform.log | 703KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 10MB | 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 | -847.913339 |
| inchi | InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2; |
| inchi | InChI=1S/C10H11Cl/c11-12-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| inchi | InChI=1S/C10H11.Cl/c1-2-4-9(5-3-1)8-10-6-7-10;/h1-5,8,10H,6-7H2; |
| inchikey | WRWQUSQSEQQEGO-UHFFFAOYSA-N |
| inchikey | NYMVEQCJWWTYDX-UHFFFAOYSA-N |