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 ****