Theoretical spectral database of polycyclic aromatic hydrocarbons

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Corannulene- (C20H10-)

Molecular Formula	C20H10-
Mass	250.078250 u.
InChIKey	OECPEFVMNAPRQL-UHFFFAOYSA-N
InChI	1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C20H10-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-768.330712

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.016895 b
0.016649 c
0.008689

Task: FREQUENCIES C20H10-/-1 DFT+D/B3LYP/D95V**