B3LYPBecke 3-Parameter (Exchange), Lee, Yang and Parr (correlation; density functional theory)
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With this basis the best correlation between the observed and the calculated hydration energies was obtained with the B3LYP and B3LYP-D3 functionals ([R.
Six models of ruthenium-ligand bonds (Ru-C, Ru-N, Ru-O, Ru-Cl, Ru-P, and Ru-S) are modelled and were optimized using the functionals MP2, CCSD, PBE, and B3LYP.
B3LYP calculated interaction energies predict low energy conformations for complex systems of perfluorinated fatty acid interactions with cysteine, methionine, and tripeptides consisting of one of either sulfur containing amino acid with glycine end sites.
The B3LYP or MP2 geometries were used for all subsequent calculations of B and U.
The efficacy of the B3LYP and B3PW91 methods in conjunction with Pople type bases for the calculation of Ge [73] quadrupole coupling constants in gaseous state molecules is discussed.
45] carried out a study with a group of 22 polymers and copolymers in order to determine which functional, B3LYP [46-48] or CAM-B3LYP [49], would give the best results in comparison with experimental data.
2005) reportaron la afinidad electronica predicha para oxigeno al nivel B3LYP, obteniendose un valor de -0.
Os calculos foram realizados com o programa Gaussian09 [11] aplicando-se o funcional de densidade B3LYP [12], que vem demonstrando otimo desempenho na simulacao de diferentes tipos de compostos [13-15], com o conjunto de funcoes de base cc-pVDZ [16] para todos os atomos sendo todos sob o efeito do solvente (cloroformio) pelo metodo Polarizable Continuum Model using the integral equation (IEFPCM).
B3LYP functional with 6-311G(d,p) basis sets were used to optimize all conformers.
The 3,5-DCQA charges were obtained from the electrostatic potential energy surface which was evaluated from calculations in a single point using density functional theory (DFT) under 6-31G*/LACVP* basis set, B3LYP functional, Ultrafine SCF accuracy level parameters.
To overcome this problem, it is better, to try to obtain the crystal structure; Density Functional Theory Calculation software will be another good optional method to carry out for these complexes at the B3LYP level using the 6-31G basis set.
Because the graph peaks gap between Hartree-Fock and DFT is quite clear but the gap between the PBEPBE and B3LYP functionals are not clear[10], we decided to check all the DFT hybrid functionals available in the Gaussian 09 package [10].