	Conformer		E_HOMO/eV	E_LUMO/eV	∆E/eV	$Δ_{f} H_{m}^{θ}$ /kJ·mol⁻¹	Conformers-ratio	Reaction equation
CLA	s-trans	1	−8.848	0.361	9.209	−652.06	$N_{2} : N_{1} = 0.52 : 1$ (N₁% = 65.79 wt%)	Equation (1)
	s-trans	2	−8.821	0.390	9.211	−649.59	$N_{2} : N_{1} = 0.52 : 1$ (N₁% = 65.79 wt%)	Equation (1)
	s-cis	3	−8.886	0.315	9.201	−625.42	$N_{3} : N_{1} = 6.7 \times 10^{- 5} : 1$	Conformational isomerization
	s-cis	4	−8.797	0.403	9.200	−646.37	$N_{4} : N_{2} = 0.31 : 1$	Conformational isomerization
	s-trans	5	−8.848	0.352	9.200	−648.57	$N_{6} : N_{5} = 8.06 : 1$	Equation (4)
		6	−8.854	0.362	9.216	−654.35	$N_{6} : N_{5} = 8.06 : 1$	Equation (4)
		7	−8.844	0.372	9.216	−654.37	$N_{7} : N_{8} = 19.45 : 1$	Equation (5)
		8	−8.819	0.379	9.198	−646.15	$N_{7} : N_{8} = 19.45 : 1$	Equation (5)
	s-cis	9	−8.852	0.454	9.306	−646.39	$N_{9} : N_{3} = 1941 : 1$ $N_{9} : N_{5} = 0.46 : 1$	Conformational isomerization (predominant reactants)
	s-cis	10	−8.883	0.435	9.318	−647.80	$N_{10} : N_{4} = 1.68 : 1$ $N_{10} : N_{8} = 1.81 : 1$	Conformational isomerization (predominant reactants)
MAC	trans-cycloadducts	11	−10.303	0.272	10.575	−1163.94	without desired product	Equation (2)
		12	−10.282	0.275	10.557	−1164.48	without desired product	Equation (2)
		13	−10.289	0.278	10.567	−1163.76	without desired product	Equation (3)
		14	−10.296	0.264	10.560	−1166.49	without desired product	Equation (3)
	cis-cycloadducts	15	−10.228	0.294	10.522	−1162.10	$N_{16} : N_{15} = 2.14 : 1$	Equation (8) (main reaction)
		16	−10.303	0.271	10.574	−1164.21	$N_{16} : N_{15} = 2.14 : 1$	Equation (8) (main reaction)
		17	−10.270	0.269	10.539	−1164.30	$N_{18} : N_{17} = 1.99 : 1$	Equation (9) (main reaction)
		18	−10.316	0.261	10.577	−1166.20	$N_{18} : N_{17} = 1.99 : 1$	Equation (9) (main reaction)