Heats of formation of organic molecules
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Norman L. Allinger; Lawrence R. Schmitz; Ioan Motoc; Charles Bender; Jan K. Laba
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Article
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1992
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John Wiley and Sons
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English
โ 344 KB
A bond and group equivalent scheme that allows the calculation of heats of formation for carboxylic acids and esters from ab initio 6-31G\* energies has been developed. For a group of 16 compounds, the rms error for the calculated heats of formation was 0.64 kcalimol. Heats of formation have been pr