. 2018 Nov 20;6:561. doi: 10.3389/fchem.2018.00561

Table 3.

Energy decomposition analysis (EDA) data for dicationic anthracene and phenanthrene (in kcal mol⁻¹), and the corresponding turn-upside-down derivatives.

	Anthracene²⁺_Ant^Ant	Phenanthrene²⁺_Phe^Phe		Phenanthrene²⁺_Ant^Phe		Phenanthrene²⁺_Ant^Ant
	Ant⁺+Ant⁺	Phe⁺+Phe⁺	ΔΔE	Ant⁺+Ant⁺	ΔΔE	Ant⁺+Ant⁺	ΔΔE
ΔE_Pauli	539.5	474.8	−64.7	472.1	−67.4	544.0	4.5
ΔV_elstat	−236.5	−205.0	31.5	−201.2	35.3	−234.1	2.4
ΔE ${_{oi}}^{σ}$	−421.9	−395.6	26.3	−394.5	27.4	−421.0	0.9
ΔE ${_{oi}}^{π}$	−84.8	−55.4	29.4	−57.7	27.1	−67.4	17.4
ΔE_oi	−506.7	−451.0	55.8	−452.1	54.6	−488.4	18.3
ΔE_disp	−9.2	−9.5	−0.3	−9.7	−0.5	−9.9	−0.7
ΔE_int	−212.9	−190.7	22.2	−190.9	22.0	−188.4	24.5
ΔE_strain	19.5	13.5	−6.0	19.5	0.0	19.5	0.0
ΔE	−193.4	−177.2	16.2	−171.4	22.0	−168.9	24.5