The hydrogen bond strength: New proposals to evaluate the intermolecular interaction using DFT calculations and the AIM theory

The B3LYP/6-311++G(d, p) calculations and the AIM topological parameters were applied to determinate the hydrogen strength of the H2O-H2O, H2O-HF, H2O-HCN, NH3-HF, HF-HF, NH3-HCN, H2O-NH3 and HCN-HCN hydrogen complexes.