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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

#

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

Hydrogen(H, 1, 1)

D95V**

22

Hydrogen(H, 1, 1)

D95V**

23

Hydrogen(H, 1, 1)

D95V**

24

Hydrogen(H, 1, 1)

D95V**

25

Hydrogen(H, 1, 1)

D95V**

26

Hydrogen(H, 1, 1)

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**