✦ LIBER ✦

Nonlocal density functional calculation of gas phase heats of formation

✍ Scribed by Dariush Habibollahzadeh; M. Edward Grice; Monica C. Concha; Jane S. Murray; Peter Politzer

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 304 KB
Volume: 16
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540160513

No coin nor oath required. For personal study only.

✦ Synopsis

A general procedure is presented for computing the gas phase heats of formation of a wide variety of organic compounds. A E for the formation of the molecule from its elements at 0 K is obtained from density functional calculations (Gaussian 92/DFT) for optimized geometries. This result is converted to AH at 298 K by assuming ideal behavior and adding the translational, rotational, and vibrational energies. Additive correction terms corresponding to the various coordination states of the carbons, nitrogens, and oxygens were developed using a database of 54 compounds. The experimental AH; values of these compounds are then reproduced with an average absolute error of 3 kcal/mol and a standard deviation of 4 kcal/mol. For a group of 10 test cases that were not part of the database, the average absolute error is 3.5 kcal/mol and the standard deviation is 4.1 kcal/mol.

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