Impressive growth of computer facilities and effective implementation of very accurate
quantum mechanical methods allow, nowadays, the determination of structures and …

We generated a new set of reference geometries of small radicals using experimental
equilibrium structures, as well as a benchmark-quality coupled cluster additivity scheme …

This work aims to provide reliable benchmark data on the accuracy of harmonic and
anharmonic vibrational frequencies computed with the B2PLYP double-hybrid density …

We propose new approximate global multiplicative scaling factors for the DFT calculation of
ground state harmonic vibrational frequencies using functionals from the TPSS, M06, and …

Despite the widespread popularity of scaled harmonic frequency calculations to predict
experimental fundamental frequencies in chemistry, sparse benchmarking is available to …

The subtle interplay of several different effects makes the interpretation and analysis of
experimental spectra in terms of structural and dynamic characteristics a very challenging …

The tremendous development of hardware and software is constantly increasing the role of
quantum chemical (QC) computations in the assignment and interpretation of experimental …

A systematic study of the accuracy of structures and frequencies of 33 small radical
molecules is presented as predicted by Hartree− Fock (HF) theory, second-order Møller …

We consider basis set convergence and the effect of various approximations to CCSD (T)-
F12 for a representative sample of harmonic frequencies (the HFREQ2014 set). CCSD …

The unbiased comparison between theory and experiment requires approaches more
sophisticated than the basic harmonic-oscillator rigid-rotor model, for taking into account …