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Ab initio calculations of the heats of formation for (CH)6 isomers

โœ Scribed by Yu-San Cheung; Chi-Kin Wong; Wai-Kee Li


Book ID
114143103
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
117 KB
Volume
454
Category
Article
ISSN
0166-1280

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Heats of formation of organic molecules
โœ Norman L. Allinger; Lawrence R. Schmitz; Ioan Motoc; Charles Bender; Jan K. Laba ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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