. 2025 Jul 16;16(29):7462–7469. doi: 10.1021/acs.jpclett.5c01573

1. Relative Electronic Energies (ΔE) and Gibbs Free Energies (ΔG ₂₉₈) at 298 K of the Most Stable Structures of Each Conformer of the BEA-M (M = Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺) Complexes Obtained at the B3LYP-D3(BJ)/def2-SVP Level of Theory.

Complexes	Conformers	ΔE/kJ mol^–1	ΔG ₂₉₈/kJ mol^–1
BEA-Mg²⁺	Bn0	0.0	0.0
	Bn0′	70.9	74.1
	Bn3	68.0	84.3

BEA-Ca²⁺	Bn0	20.4	0.0
	Bn0′	53.6	36.0
	Bn3	0.0	6.9

BEA-Sr²⁺	Bn0	76.8	51.6
	Bn0′	74.2	51.0
	Bn3	0.0	0.0

BEA-Ba²⁺	Bn0	118.3	82.2
	Bn0′	87.4	65.5
	Bn3	0.0	0.0

1. Relative Electronic Energies (ΔE) and Gibbs Free Energies (ΔG 298) at 298 K of the Most Stable Structures of Each Conformer of the BEA-M (M = Mg2+, Ca2+, Sr2+, Ba2+) Complexes Obtained at the B3LYP-D3­(BJ)/def2-SVP Level of Theory.