. 2020 Jan 23;10(7):3895–3901. doi: 10.1039/c9ra07959a

Interaction energies (ΔE_int) and energy decomposition analysis for the complexes formed between AuPc and H₂Pc with Au₅₈. The energies are corrected for BSSE (in cal mol⁻¹).

System	ΔE_TOT	ΔE_ELECT	ΔE_ORB–RELAX	ΔE_DISP	ΔE_XC	ΔE_EXCH–REPUL
AuPc-model2	−89.0	50.8	0.0	−86.2	−76.4	22.8
H2Pc-model2	−71.7	114.1	0.0	−83.3	−79.4	−23.2
AuPc-model3	−101.3	26.4	−0.1	−88.5	−75.0	35.9
H2Pc-model3	−76.8	98.9	−6.3	−86.7	−76.7	−6.0
AuPc-model4	−100.1	24.0	−0.1	−89.4	−74.9	40.3
H2Pc-model4	−76.6	104.6	−0.1	−87.8	−76.2	−17.1

Interaction energies (ΔEint) and energy decomposition analysis for the complexes formed between AuPc and H2Pc with Au58. The energies are corrected for BSSE (in cal mol−1).