Table 1. Calculated Gibbs Free Energy Values at 20 °C for Stable and Metastable States of Molecular Motors M0–2 and Corresponding THI Barriers, Compared with Experimental Values (kJ/mol).

	M0	M1	M2
Zs	0	0	0
Zms	23.8	22.7	2.5
Es	19.8	21.7	1.3
Ems	24.2	23.1	3.7
TS(Z-THI)calc	97.2	99.7	92.5
TS(E-THI)calc	87.1	86.4	62.6
TS(Z-THI)exp	94.2a (93 ± 1b)	94.5 ± 0.5	84.8 ± 0.7
TS(E-THI)exp	80.4a (80 ± 1b)	85.0 ± 0.4	60.1 ± 0.6

^aExperimental values reported for the THI barriers of M0 in CD₂Cl₂.⁵⁸

^bValues in n-hexane.⁴⁹