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. 2016 Jun 21;7(13):2591–2596. doi: 10.1021/acs.jpclett.6b01209

Table 2. Table of Average Position of Transition-States Relative to Particle Transfer from the Two TPS Ensemblesa.

ensemble PT-TSb (fs) HT-TSc (fs)
control 45.7 ± 34.1 –3.6 ± 5.6
CPA 20.7 ± 33.1 –108.9 ± 28.8
a

Positive values are transfer before the transition state, and negative values are transfer after the transition state. As in Table 1, the point of particle transfer is when the particle is equidistant from the donor and acceptor.

b

Time between proton transfer and the transition state.

c

Time between hydride transfer and the transition state.