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

Authors:
  • LRL. Radom
    L. Radom
  • WHW. J. Hehre
    W. J. Hehre
  • JPJ. A. Pople
    J. A. Pople
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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.