Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …

A review of the Gaussian‐n (Gn) methods for accurate calculations of molecular energies is
presented. The review includes an overview of the test sets that have been developed for …

Recent progress in ab initio electronic structure theory has led to the development of
methods for the calculation of molecular energies capable of chemical accuracy 1–2 …

A set of 148 molecules having well-established enthalpies of formation at 298 K is
presented. This set, referred to as the G2 neutral test set, includes the 55 molecules whose …

The convergence of ab initio predictions to the one-and n-particle limits has been
systematically explored for several conformational energy prototypes: the inversion barriers …

Complete Basis Set and Gaussian-n methods were combined with CPCM continuum
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …

A set of 146 well-established ionization potentials and electron affinities is presented. This
set, referred to as the G2 ion test set, includes the 63 atoms and molecules whose ionization …

A first-principle method has been successfully developed for the prediction of pKa values of
aromatic heterocyclic compounds in DMSO solution with a precision of 1.1 pKa units …

Experimental and theoretical data are provided for a set of 11 pericyclic reactions of
unsaturated hydrocarbons. Literature experimental data are evaluated and standardized to …

We have reexamined several high-accuracy Gaussian-2, complete basis set and density
functional methods for computational thermochemistry (in order of increasing speed): G2, G2 …