Table 2. Thermal averages and root-mean-square fluctuations of electronic couplings and site energies, average and root-mean-square fluctuations of the IPR, timescales associated with transient delocalization events, and hole mobility obtained from FOB-SH simulations at 300 K with and without electrostatics.

	〈Ja〉a	σ a a	〈Jb〉a	σ b a	σ E a	〈IPR〉b	σ IPR b	t r c	τ r c	μ a d	μ b d
Zero-charge modele	106.8	28.2	−15.6	6.7	63.5	13.0	10.0	9	71	34.8 ± 1.5	6.5 ± 0.4
DSF	103.4	27.8	−16.4	6.7	69.2	8.9	8.0	10	89	21.1 ± 2.0	5.0 ± 0.2
Experimentf										20.2	7.7

^aMean value of electronic couplings, 〈J_a(b)〉, and root-mean-square fluctuations of electronic couplings, σ_a(b), and site energies, σ_E, in meV.

^bAverage inverse participation ratio of the hole wavefunction, 〈IPR〉 (eqn (19)) and corresponding root-mean-square fluctuation over all trajectories, σ_IPR, neglecting the first 500 fs of dynamics.

^cAverage duration of a transient delocalization event, t_r (fs), defined as time intervals during which the IPR of a trajectory is greater than 〈IPR〉 +σ_IPR, and inverse rate of transient delocalization events, τ_r (fs).

^dCharge carrier mobility from FOB-SH, eqn (18), along the a and b crystallographic directions, in cm² V⁻¹ s⁻¹.

^eFOB-SH simulations without electrostatics, from ref. 26.

^fExperimental results from ref. 4.