tris(2,2,2-trifluoroethyl) borate, gauche,gauche,gauche, C3

DOI: 10.14469/hpc/3748 Metadata

Created: 2018-03-01 11:03

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 1KB chemical/x-gaussian-input Gaussian input file
gaussian.log 912KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 16MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
chemdraw.cdxml 9KB chemical/x-cdxml Chemdraw representation

Member of collection / collaboration

DOIDescription
10.14469/hpc/935 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C6H6BF9O3/c8-4(9,10)1-17-7(18-2-5(11,12)13)19-3-6(14,15)16/h1-3H2
inchikey DIEXQJFSUBBIRP-UHFFFAOYSA-N

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