Table 3. Relative Computation Times for Different System Sizes (Single SPE Computation)^a.

	uncatalyzed		amine		hydroxyl
structure	primary	secondary	primary	secondary	primary	secondary
A1, E1	1.00 ± 0.09	3.61 ± 0.44	4.05 ± 0.43	6.43 ± 2.07	4.89 ± 0.31	11.4 ± 1.4
A2, E1	2.93 ± 0.29	6.09 ± 0.92	7.60 ± 1.54	11.5 ± 2.6	9.76 ± 1.56	19.3 ± 3.1
A3, E1	2.18 ± 0.12	5.60 ± 0.54
A4, E1	2.61 ± 0.29	4.97 ± 0.47	8.85 ± 1.17	17.4 ± 3.1	10.3 ± 2.4	20.4 ± 3.7
A1, E2	1.55 ± 0.22	4.47 ± 0.66
A1, E3	6.71 ± 0.83	10.8 ± 1.7	12.0 ± 3.9	26.1 ± 5.7	13.9 ± 4.0	24.0 ± 7.5
A1, E4	14.6 ± 1.9	17.9 ± 3.0	20.0 ± 5.3	35.0 ± 11.6	22.5 ± 7.0	40.6 ± 9.4
A4, E4	18.6 ± 1.7	35.5 ± 4.4	24.6 ± 3.4	35.3 ± 3.7	42.8 ± 10.1	38.4 ± 3.6

^aThe reference time is approximately 2332 cpu seconds.