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. 2024 Apr 1;128(14):3416–3426. doi: 10.1021/acs.jpcb.3c07356

Table 2. QM Probabilities to Transfer the Proton Once the Contact Distance pxr is Reached. The Probabilities Concerning the PIL Only Were Taken From ref (28).

donor acceptor probability pref (%)
HOAc OAc 68.4
HOAc Im1 9.8
Im1H+ OAc 99.4
Im1H+ Im1 20.1
HPTSH3– OAc 100.0
HPTSH3– Im1 100.0
HPTSH3– MeOH 100.0
MeOH+2 OAc 100.0
MeOH+2 Im1 100.0
MeOH+2 MeOH 100.0