Europe PMC

Ab initio and transition state theory study of the OH + HO2 → H2O + O2(3Σg-)/O2(1Δg ...

Reactions of hydroxyl (OH) and hydroperoxyl (HO2) are important for governing the reactivity of combustion systems. We performed post-CCSD(T) ab initio calculations at the W3X-L//CCSD = FC/cc-pVTZ ...
GitHub

chem.inp

OH+H2=H+H2O 2.14E+08 1.52 3449.0 !MARINOV 1995A O+OH=O2+H 2.02E+14 -0.4 0.0 !MARINOV 1995A O+H2=OH+H 5.06E+04 2.67 6290.0 !MARINOV 1995A H+O2(+M)=HO2(+M) 4.52E+13 0.0 ...