. Author manuscript; available in PMC: 2016 Aug 8.

Published in final edited form as: J Chem Theory Comput. 2016 Mar 15;12(4):2017–2027. doi: 10.1021/acs.jctc.5b01107

Table 5.

Redox potentials of the aqueous ruthenium and iron calculated with QM/TIP3P/PW and QM/TIP3P/BMW methods by varying ε_rmix(AA-CG). Energy units are in electron-volts (eV).

ε_rmix

TIP3P/PW

TIP3P/BMW

1.45

1.75

2.50

1.00

1.10

1.30

Ru {(H_{2} O)}_{6}^{2 + / 3 +}

4.84

5.43

6.17

4.80

5.39

5.76

Fe {(H_{2} O)}_{6}^{2 + / 3 +}

5.05

5.65

6.39

5.14

5.64

6.01

ΔΔG

0.21

0.22

0.34

0.25