Table 3:

Comparison of DFTB2+ML KIE values computed from path integral simulations to those computed from Bigeleisen’s equation. The columns N, σ, “Min.”, and “Max.” are the number of KIE values, the standard deviation of the KIE distribution, and minimum and maximum KIE values, respectively.

System	Atom	TD-FEP	Bigeleisen
		KIE	KIE	N	σ	Min.	Max.
Native	O2′	0.989 ± 0.001	0.991 ± 0.001	26	0.005	0.980	0.998
	O5′	1.024 ± 0.000	1.038 ± 0.002	26	0.008	1.023	1.051
	OP1	1.003 ± 0.000	1.004 ± 0.001	26	0.003	1.000	1.016
	OP2	1.002 ± 0.001	1.003 ± 0.000	26	0.002	0.999	1.007
S12	O2′	0.993 ± 0.001	0.996 ± 0.001	19	0.005	0.989	1.010
	O5′	1.013 ± 0.000	1.024 ± 0.002	19	0.009	1.004	1.035
	SP1	1.000 ± 0.000	1.001 ± 0.000	19	0.001	1.000	1.003
	SP2	1.000 ± 0.000	1.001 ± 0.000	19	0.001	0.998	1.003
S1P	O2′	0.990 ± 0.000	0.993 ± 0.001	62	0.005	0.983	1.005
	O5′	1.018 ± 0.000	1.032 ± 0.001	62	0.009	1.010	1.051
	SP1	1.000 ± 0.000	1.002 ± 0.000	62	0.002	0.994	1.007
	OP2	1.003 ± 0.000	1.003 ± 0.000	62	0.003	0.996	1.012
S2′	S2′	0.997 ± 0.000	1.001 ± 0.001	30	0.007	0.996	1.028
	O5′	1.021 ± 0.000	1.032 ± 0.002	30	0.014	0.993	1.054
	OP1	1.003 ± 0.000	1.008 ± 0.001	30	0.007	0.992	1.032
	OP2	1.002 ± 0.001	1.008 ± 0.002	30	0.010	0.995	1.051
S3′	O2′	0.988 ± 0.001	0.994 ± 0.001	19	0.005	0.986	1.005
	O5′	1.021 ± 0.001	1.037 ± 0.002	19	0.010	1.016	1.050
	OP1	1.002 ± 0.001	1.003 ± 0.001	19	0.004	0.997	1.010
	OP2	0.998 ± 0.000	1.001 ± 0.001	19	0.004	0.994	1.013
S5′	O2′	1.008 ± 0.001	1.026 ± 0.001	111	0.012	0.988	1.051
	S5′	1.000 ± 0.000	1.003 ± 0.000	111	0.002	0.998	1.024
	OP1	1.002 ± 0.001	1.004 ± 0.000	111	0.004	0.995	1.015
	OP2	1.002 ± 0.000	1.002 ± 0.000	111	0.003	0.993	1.009