OA Cagliari INAF
VAMDC
Import NWChem Calculus
Import Gaussian Calculus
Import Octopus Calculus
Big Fix Utility
Administration
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Charge: 0
Inchi:1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Electronic States
Energy From
Energy(eV)-768.43016
DescriptionD0
Multiplicity2
Is Minimumyes
Symmetry-
Theory LevelDFT - B3LYP
Element and Basis Sets4-31g
Symmetry GroupCs
Symmetry ElementsE sigmah(xy)
Dipole Moments
Energy To
Energy(eV)-767.79023
DescriptionS0
Multiplicity1
Symmetry
Theory Level
Energy(eV)-0.63992