Table 5: The results of MEP analysis ( ) and charge transfer ( in au) calculated from ChelpG charges.

Complex 1Complex 2Complex 3

N(CH3)297205, 194 103295107309
NHCH396199, 187 101282106293
NH294193, 189 99283103294
CH387189, 195 9629497291
C2H588190, 200 9729298296
OCH389181, 204 9828899295
OH86192, 188 9229396295
H84194, 195 9430094300
OF79182, 182 8827889280
CN73175, 185 8327782279
NO272178, 182 8127880270
F79186, 181 8828089279
Br80213, 163 8932590328
Cl80189, 176 8927590285

The bold and italicized values correspond to the charge transfer from N1 and N2 atoms to HF unit, respectively.