Different types of hydrogen bonds: correlation analysis of interaction energy components

Ab initiocalculations at the MP2/6–311++G(d,p) level of approximation were performed for the following complexes: (C2H2)2, FH···OCH2, NF3H+···HBeH, H3N···HF, NH4+···HBeH, NH4+···HBeF, (H2O)2, FH···C2H2, (FHF)−, FH···OH2, FH···HLi, HCCH···OH2and HOH···NH3. The decomposition of the interaction energy for these H‐bonded dimers was performed, showing that electrostatic and delocalization energy terms are the most important attractive components and together with the repulsive exchange energy term they are the main energy components. Correlation analysis was also applied together with factor analysis, supporting the energetic results of calculations.