Dipole moments of thiophene have been predicted by DFT(B3LYP) and the conventional ab initio MP2(full) approach. The standard 6-31G(d,p) basis set was used for all atoms. The molecular parameters computed by means of the DFT method are in a good agreement with those predicted by the MP...
Figure 2. Effective Dipole Moment of Polyalanine Helices in Vacuum and Water as a Function of Peptide Length (A) Dipole moments calculated using the atomic partial charges (⋅⋅⋅), calculated by multiplying the 3.45 D peptide bond dipole by the number of peptide bonds (-⋅⋅-), ...