The charge at the nucleophilic site (P) is substantially reduced (∼20%) when both metal ions were treated classically. Interestingly, this system had a rather similar charge distribution to the system that comprised only the phosphate group and the P–X–P group (i.e., comparison of columns 3 and 4), indicating the polarization effects on the wavefunction; however, a classical charge distribution alone may not be significant.
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