Premium
Comparison of semiempirical MO methods applied to large molecules
Author(s) -
Scano P.,
Thomson C.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540120205
Subject(s) - standard enthalpy of formation , molecule , chemistry , computational chemistry , thermodynamics , organic chemistry , physics
The heats of formation for 19 molecules have been calculated with PM3 and AM1 semiempirical methods. The values obtained have been compared with experimental heats of formation. With PM3 and AM1 the average differences between calculated and experimental heats of formation are 8.45 and 12.34 kcal mol −1 respectively. There are significant differences when large molecules are considered: this suggests that the parameterization should be done including larger molecules.