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C60H2 (3) (C60H2)
Theory Level Options
Disp= Grimme-D3
Ex+Corr= B3LYP
BasisSets= 6-31G** (6D, 7F)
DensityBasis= AUTO (5D, 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= 6-31G** (6D, 7F)
DensityBasis= AUTO (5D, 7F)
AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4.
Shells with S=P=... and L > 2 split apart in FixB.
Electronic States :

Energy
(eV)

-2287.420721

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
6-31G**


Rotational Constants
(cm-1)

a
0.002778
b
0.002772
c
0.002724

Dipole Moments
(Debye)

mu_x
-2.663900
mu_y
0.000100
mu_z
-0.018400

Vibration Analisys

Harmonic: link
Anharmonic: None