. Author manuscript; available in PMC: 2015 Jun 22.

Published in final edited form as: J Phys Chem B. 2005 May 12;109(18):8551–8556. doi: 10.1021/jp051184c

TABLE 1.

Calculated Free Energies of Activation (kcal/mol) for H⁻ Transfer, H/D KIEs, and Isotope Effects on the Arrhenius Preexponetial Factor (A_H/A_D)

level	278 K (5 °C)		318 K (45 °C)		change in KIE	A_H/A_D
level	barrier	KIE	barrier	KIE	change in KIE	A_H/A_D
classical	14.5		16.7
+ quantized vib.	12.2	2.83	14.0	2.81	−0.02	2.7
+ recrossing^a	12.3	2.86	14.1	2.78	−0.08	2.3
+ tunneling^a	11.6	3.22	13.5	3.01	−0.21	1.9
experiment		3.54 ± 0.16		3.58 ± 0.15		4.0 ± 1.5

Averaged over 20 reaction coordinates.