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
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian Calculation
Files
Filename | Size | Type | Description |
---|---|---|---|
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
DOI | Description |
---|---|
10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
Subject Keywords
Keyword | Value |
---|---|
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 |