C3H4: density functional (DFT) study of structures and stabilities of isomers

The molecular structures and stabilities of some of the lowest states of some C3H4 isomers have been calculated by two density functionals and the results compared with experimental data as well as our previous MNDO calculations. Results show that the B3LYP functional is the best suited for these studies. The MNDO results are also reasonably good in comparison with experiment. [Copyright &y& Elsevier]