. 2020 Aug 14;5(33):21271–21287. doi: 10.1021/acsomega.0c03237

Table 2. Calculated Bond Dissociation Energies, DFT-D_e (kcal mol^–1), and Bond Dissociation Energies with Corrections for Dispersion Interactions, DFT-D3 (kcal mol^–1), at the BP86/def2-TZVPP Level Using BP86/def2-SVP Optimized Geometries for Complexes W-XY (X = Ge, Sn, Pb; Y = B–Tl).

complex	DFT-D_e (kcal mol^–1)	DFT-D3 (kcal mol^–1)	ΔE
W-GeB	44.4	66.7	22.3
W-GeAl	45.5	68.9	23.4
W-GeGa	48.9	69.7	20.8
W-GeIn	50.0	69.9	19.9
W-GeTl	53.6	72.3	18.7
W-SnB	49.0	71.5	22.5
W-SnAl	46.7	66.6	19.9
W-SnGa	49.5	68.1	18.6
W-SnIn	49.9	70.6	20.7
W-SnTl	53.9	75.7	21.8
W-PbB	50.5	74.8	24.3
W-PbAl	46.2	66.9	20.7
W-PbGa	49.9	69.7	19.8
W-PbIn	49.6	70.5	20.9
W-PbTl	52.8	75.0	22.2

Table 2. Calculated Bond Dissociation Energies, DFT-De (kcal mol–1), and Bond Dissociation Energies with Corrections for Dispersion Interactions, DFT-D3 (kcal mol–1), at the BP86/def2-TZVPP Level Using BP86/def2-SVP Optimized Geometries for Complexes W-XY (X = Ge, Sn, Pb; Y = B–Tl).