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. Author manuscript; available in PMC: 2011 Sep 13.
Published in final edited form as: J Phys Chem A. 2006 Jul 27;110(29):9169–9174. doi: 10.1021/jp061038m

TABLE 2.

Energies of Reactants, Products, and Stationary Points on the PES mf the OH + Br2 Reaction Obtained in Quantum Chemical Calculations.a

Method Species b
OH···Br2 TSb HOBr + Br
BH&HLYP/aug-cc-pVDZ optimization
BH&HLYP/aug-cc-pVDZ −7.41 9.78 −7.55
CCSD(T)/aug-cc-pVDZ −10.08 −12.57 −36.70
CCSD(T)/aug-cc-pVTZ −8.94 −10.32 −22.83
CCSD/aug-cc-pVDZ optimization
CCSD/aug-cc-pVDZ −8.91 4.36 −33.18
CCSD(T)/aug-cc-pVDZ −10.29 −5.48 −37.47
CCSD(T)/aug-cc-pVTZ −9.25 −4.86 −23.61
Experimental c - - −13.3 ± 8.8
a

Energy values are given in kJ mol−1 relative to OH + Br2 and include zero-point vibrational energy (ZPE) and spin-orbit corrections for OH (−0.000317 h) and Br (inus;0.005597 h).

b

PES saddle point between the OH···Br2 complex and the HOBr + Br products.

c

Thermochemical data from references 27–33.