(dimethyl-λ4-azaneyl)(dimethylamino)bis(2-phenylacetoxy)borate

DOI: 10.14469/hpc/1749 Metadata

Created: 2016-10-06 08:31

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 534KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 36MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 7KB chemical/x-cml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
chemdraw.cdxml 16KB chemical/x-cdxml Chemdraw representation

Member of collection / collaboration

DOIDescription
10.14469/hpc/3710 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. Not included

Subject Keywords

KeywordValue
inchi InChI=1S/C20H27BN2O4/c1-22(2)21(23(3)4,26-19(24)15-17-11-7-5-8-12-17)27-20(25)16-18-13-9-6-10-14-18/h5-14,22H,15-16H2,1-4H3
inchi InChI=1S/C20H39BN2O4/c1-22(2)21(23(3)4,26-19(24)15-17-11-7-5-8-12-17)27-20(25)16-18-13-9-6-10-14-18/h17-18,22H,5-16H2,1-4H3/q-1
inchi InChI=1S/C20H27BN2O4/c1-22(2)21(23(3)4,26-19(24)15-17-11-7-5-8-12-17)27-20(25)16-18-13-9-6-10-14-18/h5-14,22H,15-16H2,1-4H3
inchikey XDVWBHTVLAVDFV-UHFFFAOYSA-N
inchikey BWAHSIQAHIYIGJ-UHFFFAOYSA-N
inchikey XDVWBHTVLAVDFV-UHFFFAOYSA-N
inchikey Try -H option for more information.

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