A simple method for estimating the relative stabilities of compounds with the same empirical formula

A simple method is developed to estimate the relative stabilities of compounds with the same empirical formula. Totally 126 compounds in three test sets are studied in total energies, group energies (GEs), heats of formation (Delta Hf), and group Delta Hf (GHOFs). Theoretical analysis and computational results show that the orders of the relative stabilities of the 126 compounds are consistent both in GEs and GHOFs whether they are isomers or not, indicating that the relative stabilities of compounds with the same empirical formula can be estimated using the GEs, which are easier obtainable than the GHOFs. (c) 2006 Elsevier B.V. All rights reserved.