Theoretical spectral database of polycyclic aromatic hydrocarbons

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Perylene+ (C20H12+)

Molecular Formula	C20H12+
Mass	252.093900 u.
InChIKey	CBSOTQVJEGUNLZ-UHFFFAOYSA-N
InChI	1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H/q+1
Related Molecules

Electronic States :

Task: OPTIMIZE C20H12+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-769.336209

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.020608 b
0.011100 c
0.007214

Task: FREQUENCIES C20H12+/1 DFT+D/B3LYP/D95V**