2-(4,4,5,5-tetramethyl-1,3,2λ4-dioxaborolan-2-ylidene)-2,3-dihydro-1H-2λ4-naphtho[1,8-de][1,3,2]diazaborinine, b3lyp+DG3BJ/aug-cc-pvdz/methanol
DOI: 10.14469/hpc/3921 Metadata
Created: 2018-03-16 06:51
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 | 3KB | chemical/x-gaussian-input | Gaussian input file |
| gaussian.log | 833KB | chemical/x-gaussian-log | Gaussian log file |
| checkpoint.fchk | 31MB | 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/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
Subject Keywords
| Keyword | Value |
|---|---|
| inchi | InChI=1S/C16H20B2N2O2/c1-15(2)16(3,4)22-18(21-15)17-19-12-9-5-7-11-8-6-10-13(20-17)14(11)12/h5-10,19-20H,1-4H3 |
| inchikey | WWUSOISWGYNXKX-UHFFFAOYSA-N |