When a hydrogen atom is covalently combined with an atom of greater electronegativity, the hydrogen atom will show a strong positive charge. The interaction between these two atoms is called a hydrogen bond. The hydrogen bond has saturation and directionality.
When a halogen atom is covalently combined with other atoms, due to the difference in the electrostatic potential distribution around the halogen atom, the halogen atom will exhibit amphiphilicity, that is, in the direction perpendicular to the covalent bond, the halogen atom exhibits nucleophilicity. It shows electrophilicity in the direction along the covalent bond axis. This electrophilic region is called "σ-hole." When the "σ-hole" and the atom as a Lewis base (such as N, O, S) are close to each other, the resulting interaction is called a halogen bond.
Hydrogen bond and halogen bond are weak interactions, especially when the specific system they are in is relatively weak. At this time, the energy error caused by BSSE is likely to be the same as the weak interaction energy itself, giving unreliable results. CD ComputaBio provides you with the calculation of BSSE energy. It should be noted that the size of the BSSE is closely related to the size of the basis set. When the basis set increases, the BSSE decreases.
The basic process of calculating weak interaction energy (including BSSE correction):
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The output file of the BSSE calculation will also give a value of the interaction energy, but this value is the composite energy minus the single-point energy calculated with the monomer structure in the composite as the initial configuration. The monomer configuration in the complex is different from the independently optimized monomer structure. Therefore, we need the independently optimized monomer structure as the initial configuration for single-point calculation to calculate the final interaction energy.
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