. 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 3.

Relaxation times (τ) of the TDSS obtained from simulations with nonpolarizable solvent and chromophore (np/np), polarizable solvent and nonpolarizable chromophore (p/np) and polarizable solvent and chromophore force fields (p/p)

		Simulation			Experiment^a

		np/np	p/np	p/p

MQ	H₂O	-	0.29 ps	0.45 ps	0.57 ps^²³, 0.48 ps^¹⁴
	MeOH	-	2.99 ps	3.37 ps	2.69 ps^¹⁴
	EmimOTf	-	0.15 ns	0.24 ns	-
C153	MeOH	-	3.03 ps	3.34ps	3.04 ps^¹⁴
	EmimOTf	0.23 ns	0.25 ns	0.28 ns	0.61ns^⁷⁰ (0.26 ns^b)

Experimental (τ) as given in the respective references, where relaxation times were obtained in parts usign different fitting algorithms and extrapolated t = 0.

The experimental relaxation time of C153 in EmimOTf is 0.26 ns when integrated up to 2.5 ns (the length of the trajectories in this study).