9: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face, reactant freq

DOI: 10.14469/hpc/1193 Metadata

Created: 2016-08-06 07:53

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 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 0 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/C13H21BrClO3.CH4O.BF4/c1-7-5-11-10(15)4-3-9(14)6-12(18-11)13(16)8(2)17-7;1-2;2-1(3,4)5/h3,7-13,16H,4-6H2,1-2H3;2H,1H3;/t7-,8+,9-,10-,11-,12-,13+;;/m1../s1
inchikey FSXJGFOPUCDULL-MJVRFTIESA-N

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