abstract
The present study reports a performance evaluation of the new Gaussian program version G09 relatively to the previous one in what concerns the SCRF formalism. The potential improvements achieved by changing program version and other SCRF defining parameters (like radii and SCRF models) were evaluated, by comparing the predicted values of several molecular properties with the corresponding experimental values reported in the literature. The relevance of the dispersion effects in the prediction of those molecular properties was inferred by considering the G09 newly implemented B97D DFT. On the whole, the results showed that the precision achieved in the molecular properties prediction is strongly dependent on the choice of the computation defining parameters. Moreover, direct comparisons between results obtained using either G03 or G09 require precaution.
keywords
ACCURATE EXPERIMENTAL VALUES; DENSITY-FUNCTIONAL THEORY; AB-INITIO; VIBRATIONAL FREQUENCIES; FREE-ENERGIES; GAS-PHASE; PK(A) PREDICTION; SCALING FACTORS; SOLVENT MODEL; SPECTRA
subject category
Chemistry
authors
Amado, AM; Fiuza, SM; de Carvalho, LAEB; Ribeiro-Claro, PJA
our authors
Paulo Ribeiro-Claro
Associate Professor with Aggregationacknowledgements
The authors acknowledge financial support from the Portuguese Foundation for Science and Technology: Unidade de Quimica-Fisica Molecular (PEst-OE/QUI/UI0070/2011), Laboratorio Associado CICECO and Research Project PTDC/QUI/66701/2006.