• Fragment geometry distortion effect: For each fragment, such as fragment A, its distortion energy is calculated as ∆𝐸𝐸 𝐴𝐴 dist = 𝐸𝐸 𝐴𝐴 @complex -𝐸𝐸 𝐴𝐴 @isolated, where 𝐸𝐸 𝐴𝐴 @complex and 𝐸𝐸 𝐴𝐴 @isolated stand for fragment energy calculated in optimized complex geometry and in isolated fragment geometry, respectively. It is noted that adding the distortion energies of all fragments to interaction energy gives the binding energy in common sense.