OA Cagliari INAF
VAMDC
Import NWChem Calculus
Import Gaussian Calculus
Import Octopus Calculus
Big Fix Utility
Administration
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Charge: 1
Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q+1
Electronic States
Energy From
Energy(eV)-692.28780
DescriptionS0
Multiplicity1
Is Minimumyes
Symmetry-
Theory LevelDFT - B3LYP
Element and Basis Sets4-31g
Symmetry GroupC2h
Symmetry ElementsE C2(z) sigmah(xy) i
Dipole Moments
Energy To
Energy(eV)-691.60689
DescriptionT1
Multiplicity3
Symmetry
Theory Level
Energy(eV)-0.68090