Conclusive Evidence on the Insensitivity of Additive Rules to the Combinational Details of Exchange and Correlation Functional in Hybrid DFT Methods

摘要

This account is a quest to evaluate the sensitivity of additive rules among total electronic energies of some triple molecular sets to the employed Computational level. To achieve the goal, seven randomly generated hybrid functionals have been constructed and employed for calculation on a test set of 29 molecules containing second and third row elements. The computational results based oil these nonoptimized DFT methods in conjunction with those of standard B3LYP method clearly demonstrates that in contrast to atomization or isomerization energies, additive rules among total electronic energies are insensitive to reliability or precision Of computational method. This insensitivity to details of exchange-correlation functional indicates that additive rules call be generally well considered using simple computational methods. (D 2008 Wiley periodicals, Inc. Int J Quantum Chem 109: 160-170, 2009