... 1b and 1c indicates that the benefit of formingCH···S and SH···p H-bonds, even weak ones, is worth the stretching and bending of the SH···O in 1b. The next minimum on the surface, ... transferred from the N lone pair into the s* anti-bonding orbital of the SH bond. This transfer is facili-tated by the overlap of the N lone pair with the lobeof the s* orbital proximate to the S atom, ... sets[38,53,54] and in excellent agreement with exper-imental energetics.[55]Binding energies were computed as the dif-ference in energy between the dimer and the sum of the opti-mized energies of the...