Ontology highlight
ABSTRACT:
SUBMITTER: Tubert-Brohman I
PROVIDER: S-EPMC2582878 | biostudies-literature | 2005
REPOSITORIES: biostudies-literature
Journal of chemical theory and computation 20050101 5
The PDDG/PM3 semiempirical molecular orbital method has been parameterized for molecules, ions, and complexes containing sulfur; the mean absolute error (MAE) for heats of formation, DeltaH(f), of 6.4 kcal/mol is 35 - 40 % smaller than for PM3, AM1, and MNDO/d. For completeness, parameterization was also carried out for silicon and phosphorous. For 144 silicon-containing molecules, the DeltaH(f) MAE for PDDG/PM3, PM3, and AM1 is 11 - 12 kcal/mol, while MNDO/d yields 9.4 kcal/mol. For the limited ...[more]