DOI: 10.14469/hpc/658 Metadata

Created: 2016-06-15 13:23

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

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/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/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
inchi	InChI=1S/C13H21BrClO3.CH4O.BF3.FH/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;/h3,7-13,16H,4-6H2,1-2H3;2H,1H3;;1H/t7-,8+,9-,10-,11-,12-,13+;;;/m1.../s1
inchikey	FSXJGFOPUCDULL-MJVRFTIESA-N
inchikey	MSIMCCOBSSCQRU-XNVCDREQSA-N

Edit