Heats of formation of organic molecules calculated by density functional theory. III - Amines

Authors
Schmitz, LR Chen, KH Labanowski, J Allinger, NL
Citation
Lr. Schmitz et al., Heats of formation of organic molecules calculated by density functional theory. III - Amines, J PHYS ORG, 14(2), 2001, pp. 90-96
Citations number
30
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
ISSN journal
08943230 → ACNP
Volume
14
Issue
2
Year of publication
2001
Pages
90 - 96
Database
ISI
SICI code
0894-3230(200102)14:2<90:HOFOOM>2.0.ZU;2-O
Abstract
Two group increment schemes that convert HF/6-31G(d) and B3LYP/6-31G(d) cal culated energies of aliphatic amines to estimates of heats of formation hav e been developed. For the set of 25 compounds used to develop the methods, root mean square errors for both methods were found to be 0.47 kcal mol(-1) (1 kcal = 4.184 kJ). Calculations on an additional eight compounds are rep orted. Copyright (C) 2001 John Wiley & Sons, Ltd.