화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.14, 6373-6375, 2001
Deprotonation energy of HO2: Basis set limit energies
The deprotonation energy of HO2 radical has been accurately determined using ab initio coupled cluster methods. Basis sets up to aug-cc-pVQZ quality have been used, and an extrapolation for further basis set incompleteness has been applied. The best computed deprotonation energy for HO2 is 352.4 +/-0.5 kcal mol(-1).