Table 1.

Transition state energies of ⁵TS_HA as calculated with different QM sizes and basis sets for model 1, 2, and 4^(a).

QM region	QM method	ΔE‡1	ΔE‡2	ΔE‡4
A	UB3LYP/BS1	24.5	19.8	21.2
A	UB3LYP/BS2//UB3LYP/BS1	27.4	20.4	23.3
AB	UB3LYP/BS1	22.9	16.2	16.2
AB	UB3LYP/BS2//UB3LYP/BS1	21.5	16.4	20.1
AB	UB3LYP/BS2	23.5

^*In kcal mol⁻¹.