12-Cl...HOMe x-ray conformation methanol TS Def2-TZVPPD

DOI: 10.14469/hpc/639 Metadata

Created: 2016-06-11 08:11

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 1MB 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/c1-7-5-13-11(16)6-12(18-13)9(14)3-4-10(15)8(2)17-7;1-2/h4,7-13H,3,5-6H2,1-2H3;2H,1H3/t7-,8+,9+,10-,11-,12+,13-;/m1./s1
inchikey TUUMFVIHQOQGFB-YUTAABOWSA-N

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