Theoretical investigations on removal reactions of ethenol by H atom.

Ethenol is a recently identified combustion intermediate. However, its chemistry remains unclear. In present work, the removal reactions of ethenol by H atom are investigated.

Accurate prediction of enthalpies of formation for a large set of organic compounds.

This article describes a multiparameter calibration model, which improves the accuracy of density functional theory (DFT) for the prediction of standard enthalpies of formation for a large set of organic compounds. The model applies atom based, bond based, electronic, and radical environmental correction terms to calibrate the calculated enthalpies of formation at B3LYP/6-31G(d,p) level by a least-square method. A diverse data set of 771 closed-shell compounds and radicals is used to train the model.