. 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 2.

CCSD(T)/aug-cc-pVDZ and BD(T)/aug-cc-pVDZ Changes in Energy from Reactants to Pre-reactive Complexes.¹

Pathway	ΔE_zpv²	ΔH₂₉₈°	ΔG₂₉₈°	ΔE_zpy²	ΔH₂₉₈°	ΔG₂₉₈°
	CCSD(T)			BD(T)

C₁¹⁸⁰	−3.13	−3.10	3.28	−3.26	−3.23	3.15
C₂¹⁸⁰	−3.16	−3.24	3.31	−3.16	−3.24	3.31
C₃¹⁸⁰	−2.41	−2.58	4.55	−2.93	−3.11	4.02
C₄¹⁸⁰	−2.41	−2.58	4.54	−2.93	−3.11	4.02
C₁⁴¹	−2.78	−2.97	4.23	−2.93	−3.12	4.08
C₂⁴¹	−3.29	−3.24	3.26	−3.32	−3.28	3.22
C₃⁴¹	−2.80	−2.99	4.22	−3.01	−3.20	4.01
C₄⁴¹	−2.70	−2.87	4.16	−2.73	−2.90	4.13

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

Zero-point vibration corrected electronic energy.