12: x-ray conformation methanol TS Def2-TZVPPD BF4 ion pair, top face

DOI: 10.14469/hpc/688 Metadata

Created: 2016-06-26 14:29

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 271KB 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

DOIDescription
10.14469/hpc/344 braddock

Subject Keywords

KeywordValue
inchi InChI=1S/C13H21BrClO3.CH4O.BF4/c1-7-5-13-10(15)6-12(18-13)9(14)3-4-11(16)8(2)17-7;1-2;2-1(3,4)5/h4,7-13,16H,3,5-6H2,1-2H3;2H,1H3;/t7-,8+,9+,10-,11-,12+,13-;;/m1../s1
inchi InChI=1S/C13H21BrClO3.CH4O.BF3.FH/c1-7-5-13-10(15)6-12(18-13)9(14)3-4-11(16)8(2)17-7;1-2;2-1(3)4;/h4,7-13,16H,3,5-6H2,1-2H3;2H,1H3;;1H/t7-,8+,9+,10-,11-,12+,13-;;;/m1.../s1
inchikey WFTLPCREMJXOGQ-RSCOYEROSA-N
inchikey SKDWMXBUTPTBHW-NUSHPLDQSA-N

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