Table 1. Energy Decomposition Analysis (in kcal/mol, ZORA-B3LYP-D3/TZ2P//PCM(DCM)-B3LYP-D3/def2-SVP Level) of the Interaction between MVK (1) and the Catalysts in the Corresponding 1-cat1 and 1-cat2′ Complexes.

compound	1-cat1	1-cat2′
ΔEint	–34.8	–25.4
ΔEPauli	39.1	23.5
ΔVelstast	–41.0	–27.8
ΔEorb	–27.4	–16.8
ΔEdisp	–5.5	–4.4
επ* (eV)	–3.6	–2.9