Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/ | Dihydro(4,5)pyrene (C16H12)
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Theory Level Options | Disp= Grimme-D3 Ex+Corr= B3LYP BasisSets= CUSTOM DensityBasis= AUTO (5D, 7F) |
Exchange-Correlation | IExCor= 402 DFT= T Ex+Corr= B3LYP ExCW= 0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 |
Basis Sets | BasisSets= CUSTOM Centers: 17 18 19 20 21 22 23 24 25 26 Centers: 27 28 6-31G P 1 1.00 0.000000000000 Exponent= 7.5000000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 1 2 3 4 5 6 7 8 9 10 Centers: 11 12 13 14 15 16 6-31G S 1 1.00 0.000000000000 Exponent= 7.5000000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 0.000000000000 Exponent= 5.0000000000D-02 Coefficients= 1.0000000000D+00 D 1 1.00 0.000000000000 Exponent= 8.2000000000D-01 Coefficients= 1.0000000000D+00 **** DensityBasis= AUTO (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. |
Electronic States :