Table 7.

Comparisons between experimental and computational reaction enthalpies (kcal/mol) for the hydrogenation reactions depicted in Equations (7)–(9).

Reduction Reactions	ΔH1	ΔH2	ΔH3	ΔH1 + ΔH2 + ΔH3
Pyridine (Equation (7))
Experimental	+2.7	−26.8	−20.8	−44.9
B3LYP/6-31G*	+7.2	−26.9	−18.3	−38.0
M06/6-311G+(d,p)	+3.5	−29.0	−23.1	−48.6
Benzene (Equation (8))
Experimental	+5.7	−26.6	−28.3	−49.2
B3LYP/6-31G*	+9.2	−26.9	−28.6	−46.3
M06/6-311G+(d,p)	+5.2	−28.9	−30.6	−54.3
Pyridine N-oxide (Equation (9))
Experimental	n/a	n/a	n/a	n/a
B3LYP/6-31G*	+0.1	−23.6	−3.5	−27.0
M06/6-311G+(d,p)	+3.6	−26.4	−8.2	−31.0