Comparison of theoretical methods via different ways for assessing the heat of formation of cubane

Abstract

AbstractFour ways are introduced for the comparative prediction on solid phase heat of formation ΔHof (s) of cubane through different level of theories (B3LYP/6‐31G(d,p), B3LYP/6‐311+G(2d,2p), B3PW91/6‐31G(d,p), MP2/6‐31G(d,p), and G2). It is based on the heats of sublimation ΔHsub derived from information obtained from the quantum‐mechanically calculated electrostatic potential of each isolated molecule. The ΔHsub are combined with the aforementioned gas phase heats of formation ΔHof (g) to produce condensed phase heats of formation ΔHof (s). Comparisons of the methods are given, along with the recommendations about the methods that could produce better agreement with experiment, wishing to offer some beneficial references.