TBUCBD01 tethered singlet, D2 Def2-TZVPP -778.666722
DOI: 10.14469/hpc/4922 Metadata
Created: 2019-01-03 08:24
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 468KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 42MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | application/xml | Optimised geometry |
| wavefunction.wfn | 1MB | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/4924 | Dispersion-induced triplet aromatisation? |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -778.666722 |
| inchi | InChI=1S/C20H28/c1-17-5-7-18(2)9-11-20(4)12-10-19(3,8-6-17)15-13(17)14(18)16(15)20/h5-12H2,1-4H3/t17-,18-,19+,20+ |
| inchikey | GMYZEHVRGNOZRD-XLLXOSNRSA-N |