12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face
DOI: 10.14469/hpc/678 Metadata
Created: 2016-06-25 14:59
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 | 12KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 503KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 48MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| cml.xml | 5KB | chemical/x-cml | Optimised geometry |
| wavefunction.wfn | 0 | chemical/x-gaussian-wavefunction | 'Wavefunction' |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/1116 | Epimeric Face-Selective Oxidations and Diastereodivergent Transannular Oxonium Ion Formation-Fragmentations: Computational Modelling and Total Syntheses of 12-Epoxyobtusallene IV, 12-Epoxyobtusallene II, Obtusallene X, Marilzabicycloallene C and Marilzabicycloallene D |
Subject Keywords
| Keyword | Value |
|---|---|
| inchikey | SKDWMXBUTPTBHW-NUSHPLDQSA-N |