{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T12:50:22Z","timestamp":1761310222228},"reference-count":29,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3417,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>A general procedure is presented for computing the gas phase heats of formation of a wide variety of organic compounds. \u0394<jats:italic>E<\/jats:italic> 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 \u0394<jats:italic>H<\/jats:italic> 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 \u0394<jats:italic>H<\/jats:italic><jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/tex2gif-stack-1.gif\" xlink:title=\"urn:x-wiley:01928651:media:JCC540160513:tex2gif-stack-1\" \/> 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. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160513","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:09:09Z","timestamp":1104628149000},"page":"654-658","source":"Crossref","is-referenced-by-count":52,"title":["Nonlocal density functional calculation of gas phase heats of formation"],"prefix":"10.1002","volume":"16","author":[{"given":"Dariush","family":"Habibollahzadeh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. 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