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

Vibrational frequency calculations performed under the harmonic approximation are
widespread across chemistry. However, it is well‐known that the calculated harmonic …

High-throughput approaches for producing approximate vibrational spectral data for
molecules of astrochemistry interest rely on harmonic frequency calculations using …

Anharmonic calculations using vibrational perturbation theory are known to provide near-
spectroscopic accuracy when combined with high-level ab initio potential energy functions …

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 …

Scale factors for (a) low (< 1000 cm− 1) and high harmonic vibrational frequencies,(b)
thermal contributions to enthalpy and entropy, and (c) zero‐point vibrational energies have …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

To predict the vibrational spectra of molecules, ab initio calculations are often used to
compute harmonic frequencies, which are usually scaled by empirical factors as an …

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …

We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …