Reorganization energy λ_h (eV), hole coupling v_h (eV), hole transport rate k_h (s⁻¹), center-of-mass distance D (Å) and hole mobility u_h (cm² V⁻¹ s⁻¹) of main hopping pathway selected on basis of the crystal structure for molecules H101, CP1 and CP2.

HTMs	Pathways	λ h	v h	k h	D	u h	u h(exp.)a
H101	1	0.596	2.895 × 10−3	5.71 × 108	10.163	7.01 × 10−5	6.57 × 10−5
	2		−9.610 × 10−4	6.29 × 107	11.265
	3		−8.031 × 10−3	4.39 × 109	5.170
	4		2.551 × 10−4	4.43 × 106	23.995
	5		−3.171 × 10−6	6.85 × 102	23.930
	6		−1.051 × 10−4	7.53 × 105	23.283
	7		6.350 × 10−5	2.75 × 105	23.559
	8		−8.471 × 10−5	4.89 × 105	23.493
	9		−9.710 × 10−4	6.42 × 107	11.265
CP1	1	0.115	6.749 × 10−5	7.39 × 107	7.937	2.98 × 10−2
	2		1.534 × 10−4	1.22 × 107	18.324
	3		−2.745 × 10−5	3.82 × 108	13.291
	4		4.062 × 10−4	8.66 × 1011	11.062
	5		−1.705 × 10−2	2.68 × 109	11.180
	6		−7.308 × 10−3	9.02 × 108	21.435
	7		2.358 × 10−4	1.04 × 1010	16.907
	8		−8.006 × 10−4	1.55 × 108	11.750
CP2	1	0.114	1.218 × 10−3	2.44 × 1010	10.714	4.18 × 10−3
	2		3.000 × 10−5	1.48 × 107	21.637
	3		−1.502 × 10−3	3.71 × 1010	15.447

^aExperimental value from ref. 35.