LiBH4. 3thf, wb97xd/aug-cc-pvdz/scrf=(cpcm,solvent=thf)

DOI: 10.14469/hpc/1929 Metadata

Created: 2016-11-21 10:16

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 3KB chemical/x-gaussian-input Gaussian input file
gaussian.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 20MB 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/935 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Associated DOIs

Current dataset ...DOIDescription
References 10.1021/ja905287q Literature reference for 11B NMR data

Subject Keywords

KeywordValue
inchi InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4;
inchi InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4;/q;;;-1;+1
inchi InChI=1S/3C4H8O.BH4.Li/c3*1-2-4-5-3-1;;/h3*1-4H2;1H4;
inchikey FXETUHUOWBWPQT-UHFFFAOYSA-N
inchikey UADTWVNQEOOJEL-UHFFFAOYSA-N
inchikey FXETUHUOWBWPQT-UHFFFAOYSA-N

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