2,2-diphenyl-1,3,2λ4-oxazaborolidine, wB97XD/aug-pcSseg-1 chloroform

DOI: 10.14469/hpc/3847 Metadata

Created: 2018-03-07 13:51

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 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 934KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 22MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 4KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/3768 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2
inchi InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
inchi InChI=1S/C14H16BNO/c1-3-7-13(8-4-1)15(16-11-12-17-15)14-9-5-2-6-10-14/h1-10H,11-12,16H2
inchikey QKVRQZFQCGZLDA-UHFFFAOYSA-N
inchikey BLZVCIGGICSWIG-UHFFFAOYSA-N
inchikey QKVRQZFQCGZLDA-UHFFFAOYSA-N

Edit