Table 3. Optimized H₂ Conformations and Adsorption Energies from All Tested XC Functionals^a.

XC	RH2 [Å]	θs [deg.]	Eads [kcal/mol]
PZ	2.573	51.3	2.375
PBE	3.437	37.6	0.291
PBE + D2	2.792	45.3	1.333
PBE + D3	3.000	45.7	1.421
PBE + TS	2.872	52.4	1.592
PBE + XDM	3.037	50.7	1.152
vdW-DF2	3.170	54.4	1.268
rVV10	2.930	53.9	1.298

^aThe energy values are from full optimization calculations.