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. Author manuscript; available in PMC: 2011 Oct 13.
Published in final edited form as: J Am Chem Soc. 2010 Oct 13;132(40):14092–14103. doi: 10.1021/ja1036644

Table 2.

Computed reference ground state and activation energies of reductive elimination as a function of restricted Pd–Pd distance. Energies are gas-phase electronic energies at 0K (E0K).

Pd–Pd Distance [Å] Ground State Energy [kcal·mol−1] Activation Energy [kcal·mol−1] relative to A
2.62 0.0 (A) 17.1
2.95 6.2 21.8
3.30 20.5 33.3
3.65 35.3 46.0