tert-butyl (R)-2-(((4S,8s)-tetrahydro-2H-4λ4,8λ4-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-8-yl)methyl)pyrrolidine-1-carboxylate aug-pcSseg-1, chloroform
DOI: 10.14469/hpc/3818 Metadata
Created: 2018-03-07 07:10
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 | 7KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 41MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 5KB | 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/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1 |
inchi | InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-8-4-5-12(17)11-15-19-9-6-16-7-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1 |
inchi | InChI=1S/C14H27BN2O4/c1-14(2,3)21-13(18)17-6-4-5-12(17)11-15-16(7-9-19-15)8-10-20-15/h12,16H,4-11H2,1-3H3/t12-/m0/s1 |
inchikey | ZPCAUKGTMNOCBG-LBPRGKRZSA-N |
inchikey | JQEAFMANRCAZQA-LBPRGKRZSA-N |
inchikey | ZPCAUKGTMNOCBG-LBPRGKRZSA-N |