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...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...