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. 2023 Jul 7;127(28):5956–5966. doi: 10.1021/acs.jpca.3c01890

Table 2. R2-Coefficients for All of the Curve and Surface Fitsa.

  l = 0
l2 = ⟨l2
       
complex R2 RBW2 R2 RBW2 var. l R2 (l-fit) RBW2 var. l R2 (both fits) RBW2
(MetO)2 0.9996 0.9994 0.9995 0.9992 0.9975 0.9957 0.9976 0.9980
(EtO)2 0.9996 0.9994 0.9994 0.9992 0.9989 0.9980 0.9967 0.9974
(ProO)2 0.9996 0.9995 0.9991 0.9986 0.9987 0.9978 0.9961 0.9972
(AceO)2 0.9996 0.9994 0.9993 0.9989 0.9988 0.9988 0.9913 0.9940
(ButO)2 0.9995 0.9993 0.9995 0.9993 0.9987 0.9977 0.9950 0.9967
R,R-(BuOHO)2 0.9997 0.9997 0.9991 0.9987 0.9998 0.9996 0.9953 0.9967
R,S-(BuOHO)2 0.9996 0.9995 0.9992 0.9988 0.9995 0.9993 0.9952 0.9970
R-alkoxy,R-nitroxy-α-pin 0.9996 0.9994 0.9974 0.9958 0.9995 0.9994 0.9902 0.9938
R-alkoxy,S-nitroxy-α-pin 0.9997 0.9996 0.9996 0.9994 0.9997 0.9995 0.9943 0.9968
S-alkoxy,R-nitroxy-α-pin 0.9998 0.9997 0.9993 0.9991 0.9998 0.9997 0.9930 0.9939
S-alkoxy,S-nitroxy-α-pin 0.9997 0.9996 0.9996 0.9994 0.9996 0.9995 0.9928 0.9957
(α-pin-O3–RO)2 0.9997 0.9997 0.9995 0.9993 0.9997 0.9996 0.9914 0.9937
MetO-EtO 0.9996 0.9994 0.9994 0.9990 0.9987 0.9975 0.9966 0.9975
MetO-ProO 0.9996 0.9994 0.9994 0.9992 0.9979 0.9965 0.9963 0.9970
MetO-AceO 0.9996 0.9994 0.9996 0.9994 0.9974 0.9957 0.9943 0.9961
MetO-ProOHO 0.9996 0.9995 0.9992 0.9989 0.9993 0.9989 0.9950 0.9962
MetO-BuOHO 0.9996 0.9994 0.9994 0.9991 0.9990 0.9989 0.9932 0.9953
EtO-ProO 0.9996 0.9994 0.9993 0.9990 0.9989 0.9980 0.9962 0.9972
EtO-AceO 0.9996 0.9994 0.9994 0.9992 0.9990 0.9983 0.9956 0.9967
EtO-ProOHO 0.9997 0.9995 0.9992 0.9989 0.9995 0.9992 0.9950 0.9964
EtO-BuOHO 0.9996 0.9995 0.9991 0.9987 0.9994 0.9991 0.9938 0.9957
ProO-AceO 0.9996 0.9994 0.9994 0.9992 0.9991 0.9985 0.9957 0.9970
ProO-ProOHO 0.9996 0.9994 0.9989 0.9983 0.9995 0.9992 0.9958 0.9970
ProO-BuOHO 0.9996 0.9995 0.9987 0.9980 0.9995 0.9991 0.9953 0.9967
AceO-ProOHO 0.9996 0.9995 0.9992 0.9988 0.9996 0.9993 0.9959 0.9972
AceO-BuOHO 0.9996 0.9995 0.9988 0.9982 0.9996 0.9993 0.9952 0.9967
a

As you see, the agreement between the function and the trajectory data is in general very good.