Norbornyl cation B3LYP + D3BJ
DOI: 10.14469/hpc/2410 Metadata
Created: 2017-03-31 16:09
Last modified: 2019-02-05 16:48
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| input.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 347KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 5MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 2KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 245KB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/333 | 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 |
| inchi | InChI=1S/C7H11/c1-4-2-6-5(1)7(6)3-4/h4-6H,1-3,7H2/t4-,5+,6- |
| 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 |
| inchikey | HMWRQEDCHHYXMT-FPFOFBBKSA-N |
| inchikey | WVKPYYLOFMTDHB-RQJHMYQMSA-N |