Theoretical enthalpy of formation of the CH 2CH 2OH radical

Abstract

The enthalpy of formation of the CH 2CH 2OH radical was theoretically estimated using four working chemical reactions. Energy differences were computed at five levels of calculation, using the MP4, QCI and CC methods and three extended basis sets. The value obtained,Δ H f,298K = −4.0 ± 1.0kcal mol −1, is smaller than the recommended values to date.