Conformations and heats of formation of organic molecules by use of a minimal slater type basis

Abstract

ab initio Molecular orbital theory with use of the minimal STO–3G basis set is applied to the complete set of distinguishable isomers of acyclic molecules containing 1, 2, or 3 of the atoms C, N, O, and F and which can be written as classical valence structures without charges or unpaired electrons. The lowest-energy conformations are generally in agreement with the most stable forms determined experimentally. Calculated heats of formation have a mean deviation of 4·8 kcal mol^–1 from the known experimental values.