LANL2DZ ECP for Bromine
# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3Br
LANL2DZ on Br, D95V on C, D95V on H
0 1
C1
Br2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=2.02819856
r3=1.08955136
a3=107.2175677
H 0
D95V
****
C 0
D95V
****
Br 0
LANL2DZ
****
Br 0
LANL2DZ
# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) on Br, D95V + d-pol.(5D) on C, D95V on H
d-type polarization on Br from 6-31G(d) basis, but 5D format
0 1
C1
Br2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.97612792
r3=1.09084352
a3=107.79099184
H 0
D95V
****
C 0
D95V(d)
****
Br 0
LANL2DZ
D 1 1.00 0.000000000000
0.3380000000D+00 0.1000000000D+01
****
Br 0
LANL2DZ
# B3LYP/GEN PSEUDO=READ scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) + p-diff. on Br, D95V + d-pol.(5D) on C, D95V on H
diffuse/polarization functions on Br: 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
Br2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.97441004
r3=1.09076733
a3=107.83809194
H 0
D95V
****
C 0
D95V(d)
****
Br 0
LANL2DZ
P 1 1.00
0.376000000E-01 1.00000000
D 1 1.00
0.434000000 1.00000000
****
Br 0
LANL2DZ
# B3LYP/GEN PSEUDO=READ 5D scf=tight opt=(Z-Matrix,tight) gfinput
b3lyp optimization of CH3Br
LANL2DZ + d-pol.(5D) on Br, D95V + d-pol.(5D,D95V) on C, D95V on H
polarization on Br: 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
Br2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 120.0
H5 1 r3 2 a3 3 -120.0
r2=1.97153978
r3=1.09105968
a3=107.97393233
H 0
D95V
****
C 0
D95V
D 1 1.00
0.750000000 1.00000000
****
Br 0
LANL2DZ
D 1 1.00
0.428000000 1.00000000
****
Br 0
LANL2DZ