The SVWN, BVWN, BP86, BLYP, BPW91, B3P86, B3LYP, B3PW91, B1LYP, mPW1PW, and PBE1PBE density functionals, as implemented in Gaussian 98 and Gaussian 03, were used to calculate G and H values for 17 deprotonation reactions where the experimental values are accurately known. The PBE1PBE and B3P86 functionals are shown to compute results with accuracy comparable to more computationally intensive co...

In this Letter we propose a new hybrid exchange–correlation functional, in which a recently developed exchange (mPBE) and a meta-GGA correlation (KCIS) are integrated in a hybrid Hartree–Fock/Density Functional Theory scheme. In such approach only one, or two in the G2-optimized version, parameters are adjusted on experimental data, all the others being derived from purely theoretical considera...

We have performed density functional calculations with the B3LYP functional and a 6-311G** basis set to obtain the vibrational spectra in harmonic approximation of the anti-leprosy drug Dapsone and the parent compound diphenylsulfone. Although the chemical difference between the two molecules is not that pronounced (Dapsone has amino groups in the para positions in the phenyl rings), Dapsone is...

We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchange-correlation functional performs remarkably well when either the optimized geometries or the experimental geometries are used. The popular B3LYP and PBE0 funct...

The THz transmission spectra of three trichloroanisole (TCA) compounds (2,3,4-TCA, 2,4,6-TCA and 2,5,6TCA) are measured using terahertz time-domain spectroscopy (THz-TDS). The spectrum of 2,4,6-TCA in the solid phase displays several discrete absorption peaks over frequency range from 0.1 to 1.5 THz, with significant peaks observed at 0.6, 0.95 and 1.2 THz. A weak absorption peak is observed ne...

Hybrid functional theory is applied for calculation of band gaps in the molecular crystals anthracene, pentaerythritol (PE), pentaerythritol tetranitrate (PETN), and cyclotrimethylene trinitramine (RDX). The B3LYP hybrid functional is observed to produce band gap estimates in reasonable agreement with experiment for anthracene and RDX. This approach, which has been successfully used recently fo...

Afinidades eletrônicas de doze moléculas pequenas foram calculadas pela teoria de funcional de densidade empregando dois funcionais diferentes(B88-P86 e B3LYP) combinados com três conjuntos de bases diferentes(6-31++G**, 6-311++G** e aug-cc-pVTZ). O método de função de Green para camada na valência exterior também foi empregado para os cálculos de afinidades eletrônicas das moléculas. Duas melh...

Description: Tables of cartesian coordinates optimized at MP2 level and the total energies computed at CCSD(T) level of all species mentioned in the text and influence of basis sets Table S-I. Selected geometrical parameters a for structures 1-10 calculated with different theoretical methods Structure Geometrical parameters b HF MP2 BP86 B3LYP

We investigate the zinc vacancy effects on the electronic structures and magnetic properties of Sc-doped ZnO, by performing first-principles calculations within both GGA + U and Heyd–Scuseria–Ernzerhof hybrid functional methods. We find that Sc impurities stabilize considerably Zn vacancies. The electronic and magnetic analysis shows a half metallic ferromagnetic character with a total magnetic...

Certain organic compounds posess the ability to change color under the influence of light, called photochromism. This change is often due to ultrafast chemical transition from open to closed ring isomers (photocyclization). Information thechnology applications of these photochromics require the reverse transformation to be very slow in the dark. We have applied Density Functional Theory (DFT) m...