Faculty for Chemistry and Pharmacy - Group of Prof. Zipse
 

D95V basis for Fluorine

D95V basis for Fluorine


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

b3lyp optimization of CH3F
D95V on F, D95V on C, D95V on H

0 1
C1
F2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.44808154
r3=1.09490406
a3=108.17447831

H 0
D95V
****
C 0
D95V
****
F 0
D95V     
****

 


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

b3lyp optimization of CH3F
D95V + d-pol.(5D,D95V) on F, D95V + d-pol.(5D,D95V) on C, D95V on H
d-type polarization on F from D95V(d) basis in 5D format

0 1
C1
F2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.39165755
r3=1.09736404
a3=109.09360078

H 0
D95V
****
C 0
D95V(d)
****
F 0
D95V
D   1 1.00       0.000000000000
  0.9000000000D+00  0.1000000000D+01
****


 


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

b3lyp optimization of CH3F
D95V + d-pol.(5D) + p-diff. on F, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on F: 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), footnote 46.

0 1
C1
F2  1  r2
H3  1  r3  2  a3
H4  1  r3  2  a3  3  120.0
H5  1  r3  2  a3  3  -120.0

r2=1.39345785
r3=1.09685956
a3=108.80248208

H 0
D95V
****
C 0
D95V(d)
****
F 0
D95V  
P   1  1.00
    0.737000000E-01      1.00000000    
D   1  1.00
    1.57700000          1.00000000 
****