2-phenyl-1,3,2-diazaborinane, aug-pcSseg-1
DOI: 10.14469/hpc/3860 Metadata
Created: 2018-03-08 16:40
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 | 4KB | chemical/x-gaussian-input | Gaussian input file |
gaussian.log | 426KB | chemical/x-gaussian-log | Gaussian log file |
checkpoint.fchk | 12MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
cml.xml | 3KB | 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/C9H13BN2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,11-12H,4,7-8H2 |
inchikey | QXJODCVNTNIZDA-UHFFFAOYSA-N |