. 2020 May 29;10(35):20595–20607. doi: 10.1039/d0ra01059f

The binding energies (kcal mol⁻¹) of Pd₂ and Pd₄ clusters over coronene substrate calculated at ANO-RCC-VDZP, LANL2DZ and mixed basis set [6-31G (d,p) & LANL2DZ].

Systems	Methods	ANO-RCC-VDZP	6-31G (d, p) & LANL2DZ	LANL2DZ
Pd₂/coronene	MP2	31.22	—	—
Pd₂/coronene	M06-2X	23.68	18	30
Pd₄/coronene	MP2	39.03	—	—
Pd₄/coronene	M06-2X	45.46	29.05	36.71

The binding energies (kcal mol−1) of Pd2 and Pd4 clusters over coronene substrate calculated at ANO-RCC-VDZP, LANL2DZ and mixed basis set [6-31G (d,p) & LANL2DZ].