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. 2017 Jul 7;2(7):3214–3227. doi: 10.1021/acsomega.7b00356

Table 2. Adsorption Energies (Ead) for Ammonia and Benzene Adsorbed on a Ni(111) Surface in kcal mol–1.

  Ead
method NH3/Ni(111) (atop) C6H6/Ni(111) (bridge)
PBE –16.8 –19.1
PBE + ZPE –17.0 –21.4
PBE-D3 –25.8 –57.5
PBE-D3 + ZPE –26.0 –59.8
expt –17.0a –18.0b
a

Reference (46).

b

Reference (37).