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. Author manuscript; available in PMC: 2020 Aug 28.
Published in final edited form as: Phys Chem Chem Phys. 2019 Aug 1;21(32):17703–17710. doi: 10.1039/c9cp03000j

Table 4.

Width of the distribution of the energy gap ΔU, directly via Eq. 3 (W) or via the width a of a Gaussian fit function, Eq. 4. All values in kJ/mol

Nonpol. FF Pol. FF


σ W σ W

MQ H2O S0 11.9 11.8 12.5 12.5
S1 12.8 12.6 13.4 13.6
MQ MeOH S0 11.8 11.5 11.9 11.8
S1 10.7 10.8 13.3 12.9
MQ EmimOTf S0 12.8 12.8 12.3 12.3
S1 12.8 12.9 13.0 13.1
C153 MeOH S0 10.0 10.0 10.0 10.0
S1 9.9 9.8 10.3 10.3
C153 EmimOTf S0 14.1 14.0 14.5 14.5
S1 14.1 13.9 14.1 14.2