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Heats of formation of organic molecules calculated by density functional theory. III—Amines
Author(s) -
Schmitz Lawrence R.,
Chen KuoHsiang,
Labanowski Jan,
L. Allinger Norman
Publication year - 2001
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/1099-1395(200102)14:2<90::aid-poc330>3.0.co;2-o
Subject(s) - chemistry , standard enthalpy of formation , density functional theory , computational chemistry , molecule , group (periodic table) , root mean square , organic molecules , standard enthalpy change of formation , thermodynamics , organic chemistry , physics , electrical engineering , engineering
Two group increment schemes that convert HF/6–31G(d) and B3LYP/6–31G(d) calculated energies of aliphatic amines to estimates of heats of formation have 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 reported. Copyright © 2001 John Wiley & Sons, Ltd.