Norbornyl cation, CCSD/Def-TZVPP Optimised geometry
DOI: 10.14469/hpc/2441 Metadata
Created: 2017-04-09 07:38
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
A Coupled-Cluster (singles doubles) geometry optimisation of the Norbornyl cation using Gaussian 16. A.04.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| ccsd.fchk | 6MB | chemical/x-gaussian-checkpoint | Checkpoint file |
| CCSD.log | 238KB | chemical/x-gaussian-log | Output file, gas phase |
| CCSD.gjf | 4KB | chemical/x-gaussian-input | Input file, gas phase |
| CCSD.log | 249KB | chemical/x-gaussian-log | Output file, SCRF = water |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C7H11/c1-2-7-4-3-6(1)5-7/h1,6-7H,2-5H2/t6-,7+/m1/s1 |
| inchikey | WVKPYYLOFMTDHB-RQJHMYQMSA-N |