Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

LANL2DZ ECP for Iodine

# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3I
LANL2DZ on I, D95V on C, D95V on H

0 1
C1
I2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=2.19316705
r3=1.08976329
a3=107.46283797

H 0
D95V
****
C 0
D95V
****
I 0
LANL2DZ
****

I  0
LANL2DZ

 


# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3I
LANL2DZ + d-pol.(5D) + p-diff. on I, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on I: C.E. Check, T.O. Faust, J.M. Bailey, 
B.J. Wright, T.M. Gilbert and L.S. Sunderlin, J. Phys. Chem. A, 105, 8111 (2001).

0 1
C1
I2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=2.16336577
r3=1.09048183
a3=107.72558918

H 0
D95V
****
C 0
D95V(d)
****
I 0
LANL2DZ
P   1  1.00
    0.308000000E-01      1.00000000    
D   1  1.00
    0.294000000          1.00000000    
****

I  0
LANL2DZ


 


# B3LYP/GEN PSEUDO=READ 5D scf=tight opt=(Z-Matrix,tight) gfinput  

b3lyp optimization of CH3I
LANL2DZ + d-pol.(5D), D95V + d-pol.(5D,D95V) on C, D95V on H
polarization on I:  A. Hoellwarth, M. Boehme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas, 
K.F. Koehler, R. Stegmann, A. Veldkamp, G. Frenking, Chem. Phys. Lett. 1993, 208, 237.

0 1
C1
I2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=2.16185917
r3=1.09059749
a3=107.778939

H 0
D95V
****
C 0
D95V
D   1  1.00
    0.750000000          1.00000000
****
I 0
LANL2DZ
D   1  1.00
    0.289000000          1.00000000    
****

I  0
LANL2DZ