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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
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

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Carbon(C, 6, 12)

D95V**

18

Carbon(C, 6, 12)

D95V**

19

Carbon(C, 6, 12)

D95V**

20

Carbon(C, 6, 12)

D95V**

21

Carbon(C, 6, 12)

D95V**

22

Carbon(C, 6, 12)

D95V**

23

Carbon(C, 6, 12)

D95V**

24

Carbon(C, 6, 12)

D95V**

25

Carbon(C, 6, 12)

D95V**

26

Carbon(C, 6, 12)

D95V**

27

Hydrogen(H, 1, 1)

D95V**

28

Hydrogen(H, 1, 1)

D95V**

29

Hydrogen(H, 1, 1)

D95V**

30

Hydrogen(H, 1, 1)

D95V**

31

Hydrogen(H, 1, 1)

D95V**

32

Hydrogen(H, 1, 1)

D95V**

33

Hydrogen(H, 1, 1)

D95V**

34

Hydrogen(H, 1, 1)

D95V**

35

Hydrogen(H, 1, 1)

D95V**

36

Hydrogen(H, 1, 1)

D95V**

37

Hydrogen(H, 1, 1)

D95V**

38

Hydrogen(H, 1, 1)

D95V**

39

Hydrogen(H, 1, 1)

D95V**

40

Hydrogen(H, 1, 1)

D95V**