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

Double-hybrid density functionals are currently the most accurate density functionals for
ground-state properties and electronic excitations. Nevertheless, the lack of a long-range …

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

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

We have calculated optimal frequency scaling factors for the B3LYP/6-311+ G (d, p) method
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …

Calculated harmonic vibrational frequencies systematically deviate from experimental
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …

Accuracy and interpretability are often seen as the devil and holy grail in computational
spectroscopy and their reconciliation remains a primary research goal. In the last few …

The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Abstract The Scaled Quantum Mechanical (SQM) method of scaling calculated force
constants to predict theoretically calculated vibrational frequencies is expanded to include a …