Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation.
A comparison is made of the relative accuracy of some NDDO semiempirical methods and the DFT functionals LYP and PW91 using both double and triple zeta basis sets. The comparison is between the calculated heat of formation and that reported in the NIST database.
Stewart
James J P
JJ
Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. Jstewart@fujitsu.com
D000473:Alkanes / Q000737:chemistry; D003198:Computer Simulation; D016208:Databases, Factual; D004583:Electrons; D004735:Energy Transfer; D006586:Hexanes / Q000737:chemistry; D006358:Hot Temperature; D006838:Hydrocarbons; D008958:Models, Molecular; D015233:Models, Statistical; D015394:Molecular Structure; D015203:Reproducibility of Results; D012984:Software; D013696:Temperature; D013816:Thermodynamics
D000473:Alkanes; D006586:Hexanes; D006838:Hydrocarbons; C024713:n-tetradecane