Table 2.
Ω | K AB | Π | w max | ΔΔG EA | ΔΔG TI | |
---|---|---|---|---|---|---|
NOA | ||||||
MeBz→Bz | 1.00 | 1.03 | 2.9 | 0.003 | 0.02 | 0.04 |
EtBz→MeBz | 1.00 | 1.04 | 2.7 | 0.004 | 0.03 | 0.03 |
pClBz→Bz | 1.00 | 1.03 | 2.9 | 0.002 | 0.02 | 0.04 |
mClBz→Bz | 1.00 | 1.03 | 2.8 | 0.002 | 0.06 | 0.02 |
Hx→Bz | 1.00 | 1.03 | 2.5 | 0.004 | 0.06 | 0.02 |
MeHx→Hx | 1.00 | 1.03 | 2.8 | 0.017 | 0.05 | 0.01 |
Hx→Pen | 1.00 | 1.04 | 2.5 | 0.026 | 0.08 | 0.04 |
Hep→Hx | 1.00 | 1.04 | 2.5 | 0.009 | 0.05 | 0.06 |
OA | ||||||
MeBz→Bz | 0.99 | 1.01 | 2.3 | 0.010 | 0.20 | 0.13 |
EtBz→MeBz | 1.00 | 1.02 | 2.1 | 0.024 | 0.23 | 0.03 |
pClBz→Bz | 1.00 | 1.02 | 2.5 | 0.009 | 0.12 | 0.14 |
mClBz→Bz | 0.99 | 1.02 | 2.2 | 0.019 | 0.24 | 0.02 |
Hx→Bz | 0.99 | 1.00 | 1.2 | 0.106 | 0.94 | 0.21 |
MeHx→Hx | 0.93 | 0.79 | 1.1 | 0.947 | 16.19 | 0.34 |
Hx→Pen | 0.95 | 0.85 | 0.0 | 0.716 | 1.69 | 0.06 |
Hep→Hx | 0.98 | 0.93 | −0.1 | 0.377 | 6.42 | 0.03 |
The measures are the Bhattacharyya coefficient for the energy distribution overlap (Ω),73 the Wu & Kofke overlap measures of the energy probability distributions (K AB) and their bias metrics (Π)74, 75 the weight of the maximum term in the EA (w max),20 the difference of the forward and backward EA estimate (ΔΔG EA in kJ/mol), and the difference between the BAR and TI estimates (ΔΔG TI in kJ/mol). Values indicating poor overlap or bad convergence are marked in bold face (Ω < 0.7, K AB < 0.7, < 0.5, w max > 0.2, ΔΔG EA > 4 kJ/mol, or ΔΔG TI > 1 kJ/mol).72, 74, 75