Table 1.

The obtained B₁/B₂ ratio from the QM/MM MD simulations at the HF/aug-cc-pVTZ/Amberff99SB, B3LYP/aug-cc-pVTZ/Amberff99SB, and MP2/aug-cc-pVTZ/Amberff99SB QM/MM levels. Here, k₁/k₂ is the ratio of the slope of regression curves for the QM/MM interaction energies relative to the electric fields, and k₁ and k₂ are the slopes that correspond to the green and blue lines in Fig. 7, respectively. ^aUnsigned values are adopted.

Ratio	HF	B3LYP	MP2
B1/B2	1.09	1.54	3.45
ak1/k2	0.83	1.80	3.02