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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Corannulene (C20H10)
Molecular Formula
C20H10
Mass
250.078250 u.
InChIKey
VXRUJZQPKRBJKH-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
Related Molecules
OPTIMIZE C20H10/0 DFT/B3LYP/4-31G
Theory Level Options
Ex+Corr= B3LYP
BasisSets= 4-31G
Exchange-Correlation
Hartree-Fock(Exact)Exchange= 0.2
SlaterExchangeFunctional(local)= 0.8
Becke1988ExchangeFunctional(non-local)= 0.72
Lee-Yang-ParrCorrelationFunctional= 0.81
VWNIRPACorrelationFunctional(local)= 0.19
Basis Sets
BasisSets= 4-31G
[('H', '4-31g', '2', '2', '2s'), ('C', '4-31g', '5', '9', '3s2p')]
Electronic States :

Task: OPTIMIZE C20H10/0 DFT/B3LYP/4-31G

Energy
(eV)
-767.148248

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
4-31G

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
-0.790304