(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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
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 |