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. 2021 Sep 16;6(38):24630–24636. doi: 10.1021/acsomega.1c03318

Table 2. Morse Fit for the Binding Energy vs Vertical-Oriented H2 Distance Plot for All XCs and DMC.

XC RH2 [Å] ΔE [kcal/mol]
PZ 2.289 1.787
PBE 3.198 0.202
PBE + D2 2.546 0.952
PBE + D3 2.750 1.060
PBE + TS 2.653 1.147
PBE + XDM 2.788 0.904
vdW-DF2 2.892 1.107
rVV10 2.670 1.037
DMC 2.735 1.370(106)