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. Author manuscript; available in PMC: 2021 Oct 22.
Published in final edited form as: J Phys Chem B. 2020 Oct 8;124(42):9371–9384. doi: 10.1021/acs.jpcb.0c07863

Table 2:

Computed βlg, βEQ,lg and their ratios in comparison to the experimental data.

Calculation Experimental
System βlg βEQ,lg ratio βlg βEQ,lg ratio
PP1-Mn −0.87 −1.68 0.52 −0.3219
PP1-Zn-LM −0.99 −2.47 0.40
PP1-Zn-SM −0.69 −2.06 0.33
AP-Zn −1.34 −3.33 0.40 −0.85a (−0.77b)
AP-Mn −1.87 −2.95 0.63
PhosphateNucH2O −2.09c −1.72c 1.21 (0.85)c −1.2319 −1.3519 0.91
Phosphate-NucOH −1.86 −2.45 0.76
a.

For alkyl phosphates.80

b.

aryl O-phosphorothiotes.80

c.

From our recent study.28