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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Acenaphthene+ (C12H10+)
Molecular Formula
C12H10+
Mass
154.078250 u.
InChIKey
LFLUJMXCXFOLMI-UHFFFAOYSA-N
InChI
1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2/q+1
Related Molecules
OPTIMIZE C12H10+/1 DFT+D/B3LYP/D95V**
Theory Level Options
Disp= Grimme-D3(BJ)
Ex+Corr= B3LYP
BasisSets= D95V** (6D, 7F)
Exchange-Correlation
IExCor= 402
DFT= T
Ex+Corr= B3LYP
ExCW= 0
ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000
ScalE2= 1.000000 1.000000
Basis Sets
BasisSets= D95V** (6D, 7F)
Electronic States :

Task: OPTIMIZE C12H10+/1 DFT+D/B3LYP/D95V**

Energy
(eV)
-463.148989

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.047096 b
0.039318 c
0.021599