Table 3. Adsorption Energies (E_ads; eV) and Bond Distances (Å) of the H Atom^a.

Eads	dCu–H/dNi–H
H at the 3F1 Site
–2.43	1.737, 1.737, 1.735
(−2.55)33	(1.743, 1.743, 1.752)33
(−2.55)39	(1.75)39
(−3.25)36	(1.693, 1.691, 1.691)36
H at the 3F2 Site
–2.41	1.737, 1.738, 1.740
(−2.54)33	(1.744, 1.746, 1.750)33
(−2.55)39	(1.75)39
(−3.23)36	(1.690, 1.691, 1.689)36

^aValues provided in parentheses are the results of references.