The third column of Table 6 also lists the bond length and angle related to the Mo4+ ion optimized by ABEEMσπ fluctuating charge force field. From the fourth column, it can be seen that the values of bond lengths and bond angles from both methods are very close, the root-mean-square deviation of bond length is 0.0396Å, and the root-mean-square deviation (RMSD) of bond angle is 7.93º.