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Table 1 Two-state model parameters for the used molecules

From: Quasi-classical modeling of molecular quantum-dot cellular automata multidriver gates

Molecule (cation)	¹H_ab(eV)	²H_ab(eV)	l(nm)	E_k(eV)	\|μ\|	³Δζ(Å)
1,6-heptadiene	0.310	0.368	0.56	−0.7531	1.023	0.06969
1,8-nonadiene	0.14	0.12	0.83	−0.5081	2.117	0.07002
1,4-diallyl butane	0.00707	0.00693	0.7	−0.6025	43.04	0.00905

¹H_ab has been calculated based on the Koopmans' theorem and DFT/B3LYP method.
²H_ab has been calculated based on the SA/CASSCF method.
³Calculations have been done based on CASSCF method.

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