Table 2.

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

	Anthracene${{}_{\mathrm{\text{Ant}}}}^{\mathrm{\text{Ant}}}$	Phenanthrene${{}_{\mathrm{\text{Phe}}}}^{\mathrm{\text{Phe}}}$		Phenanthrene${{}_{\mathrm{\text{Ant}}}}^{\mathrm{\text{Phe}}}$		Phenanthrene${{}_{\mathrm{\text{Ant}}}}^{\mathrm{\text{Ant}}}$
	Ant+Ant	Phe+Phe	ΔΔE	Ant+Ant	ΔΔE	Ant+Ant	ΔΔE
ΔEPauli	583.7	567.6	−16.1	574.9	−8.8	583.1	−0.6
ΔVelstat	−364.6	−355.7	9.0	−358.3	6.3	−363.6	1.0
ΔE${{}_{\text{oi}}}^{\sigma }$	−419.0	−413.6	5.5	−415.6	3.4	−418.3	0.7
ΔE${{}_{\text{oi}}}^{\text{π}}$	−86.7	−89.2	−2.5	−89.3	−2.6	−88.2	−1.5
ΔEoi	−505.7	−502.8	2.9	−504.9	0.8	−506.5	−0.8
ΔEdisp	−9.2	−9.7	−0.5	−9.7	−0.5	−9.9	−0.7
ΔEint	−295.8	−300.6	−4.8	−298.1	−2.3	−296.9	−1.1
ΔEstrain	15.8	15.9	0.1	15.8	0.0	15.8	0.0
ΔE	−280.0	−284.7	−4.7	−282.3	−2.3	−281.2	−1.2