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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
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

KeywordValue
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

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