Theoretical spectral database of polycyclic aromatic hydrocarbons

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Dibenzo[cd,lm]perylene- (C26H14-)

Molecular Formula	C26H14-
Mass	326.109550 u.
InChIKey	XIWXBZNQWIJSEA-UHFFFAOYSA-N
InChI	1S/C26H14/c1-3-15-7-11-19-21-13-9-17-5-2-6-18-10-14-22(26(21)24(17)18)20-12-8-16(4-1)23(15)25(19)20/h1-14H/q-1
Related Molecules

Electronic States :

Task: OPTIMIZE C26H14-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-999.550050

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.018583 b
0.004607 c
0.003692

Task: FREQUENCIES C26H14-/-1 DFT+D/B3LYP/D95V**