Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations,
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …

A new computational scheme integrating ab initio and molecular mechanics descriptions in
different parts of the same molecule is presented. In contrast with previous approaches, this …

A comparison of several density functional methods for calculating vibrational frequencies is
reported. Methods examined include the local S-VWN (LSDA) functional, the non-local B …

Density functional theory (DFT) methods, including nonlocal density gradient terms in the
exchange and correlation energy functionals, were applied to various types of molecular …

We present benchmark relative energetics in the catalytic cycle of a model system for
Grubbs second-generation olefin metathesis catalysts. The benchmark data were …

A new method for calculating the solvation energy of an arbitrary shape solute is presented.
In this method, the solvents is treated as a homogeneous dielectric medium with a cavity …

We present a series of calculations designed to identify an economical basis set for
geometry optimizations and partial charge calculations on medium-size molecules …

The errors in the computed geometries, zero-point energies, and atomization energies of
molecules containing only first and second row atoms are compared for several levels of …

New data for nitroalkanes support earlier results for nitroheterocycles indicating that C
NO2 dissociation energies are related to the computed electrostatic potential maxima on the …

The infrared and Raman spectra of crystalline acid (+ NH3CH2COOH· Cl−) and alkaline
(Na+· NH2CH2COO−) glycine salts were recorded and interpreted. The assignments were …