. Author manuscript; available in PMC: 2008 Jul 31.

Published in final edited form as: J Phys Chem A. 2008 Jul 4;112(30):7064–7071. doi: 10.1021/jp801869c

Table 3.

CCSD(T)/aug-cc-pVDZ and BD(T)/aug-cc-pVDZ Energies of Activation, relative to the reactants.¹

Pathway	ΔE_ZPV^‡2	ΔH₂₉₈°^‡	ΔG₂₉₈°^‡	E_a³	ΔE_ZPV^‡2	ΔH₂₉₈°^‡	ΔG₂₉₈°^‡	E_a³
	CCSD(T)				BD(T)

C₁¹⁸⁰	−3.30	−3.95	4.50	−2.76	−4.03	−4.67	3.77	−3.48
C₂¹⁸⁰	−2.19	−3.04	6.38	−1.85	−2.74	−3.59	5.83	−2.40
C₃¹⁸⁰	−1.71	−2.51	6.54	−1.33	−2.23	−3.04	6.01	−1.85
C₄¹⁸⁰	−3.08	−3.88	5.01	−2.69	−3.79	−4.58	4.31	−3.39
C₁⁴¹	−3.42	−4.19	4.77	−3.01	−4.01	−4.79	4.17	−3.60
C₂⁴¹	−3.96	−4.94	4.84	−3.76	−4.47	−5.45	4.33	−4.27
C₃⁴¹	−2.86	−3.85	5.69	−2.67	−3.47	−4.46	5.08	−3.28
C₄⁴¹	−2.38	−3.12	5.34	−1.93	−3.09	−3.83	4.63	−2.64

Energies computed using BHandHLYP/6-311G** optimized geometries. All values are in kcal·mol⁻¹.

Zero-point vibration corrected electronic energy.

Calculated using Transition State Theory where E_a = ΔH°^‡ + 2RT.