(S)-4-methyl-8-(4-methyl-2-phenyl-3,6-dihydro-2H-1,2-oxazin-6-yl)dihydro-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborole-2,6(3H,5H)-dione in acetone,b3lyp+GD3BJ/aug-cc-pvdz

DOI: 10.14469/hpc/3704 Metadata

Created: 2018-02-23 06:56

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 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 35MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 5KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'
chemdraw.cdxml 14KB chemical/x-cdxml Chemdraw representation

Member of collection / collaboration

DOIDescription
10.14469/hpc/3703 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method.

Subject Keywords

KeywordValue
inchi InChI=1S/C16H19BN2O5/c1-12-8-14(24-18(9-12)13-6-4-3-5-7-13)17-19(2,10-15(20)22-17)11-16(21)23-17/h3-8,14H,9-11H2,1-2H3/t14-/m1/s1
inchikey ODGHZFDJINTPBG-CQSZACIVSA-N

Edit