9-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD lower conformation
DOI: 10.14469/hpc/681 Metadata
Created: 2016-06-25 15:02
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 | 9KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 403KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 35MB | 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/1919 | Computational data for 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 |
|---|---|
| inchi | InChI=1S/C13H20BrCl2O2.CH4O/c1-7-5-11-10(15)4-3-9(14)6-12(18-11)13(16)8(2)17-7;1-2/h3,7-13H,4-6H2,1-2H3;2H,1H3/t7-,8+,9-,10-,11-,12-,13+;/m1./s1 |
| inchikey | OBTLKRJTTHYQCM-BBJWMDFFSA-N |