Organic Thermochemistry at High ab Initio Levels. 3. A G3 Study of Cyclic Saturated and Unsaturated Hydrocarbons (Including Aromatics).
With the purpose of exploring the reliability of the enthalpies of formation calculated using the G3 method, we have examined a series of saturated and unsaturated alicyclic hydrocarbons varying the size and the number of formal double bonds in the molecule. Heats of formation have been calculated at the G3 level through both atomization reactions and bond separation isodesmic reactions, and comparisons with experimental values and with values previously calculated at the G2(MP2) and G2 levels have been made. The quality of the G3-calculated enthalpies of formation using atomization reactions is comparable to that obtained at the G2 level using bond separation reactions, whereas G3 calculations are two to three times faster than G2 calculations.
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Instituto de Química Física "Rocasolano", C.S.I.C., Serrano 119, 28006 Madrid, Spain, Departamento de Química Física, Universidad de Alcalá, 28871 Alcalá de Henares, Madrid, Spain, and Silicon Graphics, Inc., One Cabot Road, Hudson, Massachusetts 01749.
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Gomperts
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Frutos
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Palmeiro
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