An evaluation of harmonic vibrational frequency scale factors.

  title={An evaluation of harmonic vibrational frequency scale factors.},
  author={Jeffrey P Merrick and Damian Moran and Leo Radom},
  journal={The journal of physical chemistry. A},
  volume={111 45},
Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy and entropy have been derived through a least-squares approach from harmonic frequencies determined at more than 100 levels of theory. Wave function procedures (HF, MP2, QCISD, QCISD(T), CCSD, and CCSD(T)) and a large and representative range of density functional theory (DFT) approaches (B3-LYP, BMK, EDF2, M05-2X… CONTINUE READING