H3BNEt3 in thf

DOI: 10.14469/hpc/1918 Metadata

Created: 2016-11-19 20:57

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 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 701KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 5MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.1021/ja5058423 Literature source for 11B NMR data
References 10.1021/ja905287q Literature source for 11B NMR data
References 10.1021/om070228w Literature source for 11B NMR data

Subject Keywords

KeywordValue
inchi InChI=1S/C6H18BN/c1-4-8(7,5-2)6-3/h4-6H2,1-3,7H3
inchikey ONRDAGWFOUZNLV-UHFFFAOYSA-N

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