Title |
Journal |
Volume |
Issue |
Pages |
Year |
Authors |
Ab initio Vibrational Spectra and Their Use in the Identification of Unusual Molecules |
Chem. Rev. |
86 |
4 |
709-730 |
1986 |
BA Hess, LJ Schaad, P Carsky, R Zahradnik
|
Calculations of Molecular Vibrational Frequencies Using Semiempirical Methods |
J. Comp. Chem. |
12 |
|
948-952 |
1991 |
|
Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors |
J. Phys. Chem. |
100 |
|
16502 |
1996 |
AP Scott, L Radom
|
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies |
J. Phys. Chem. A |
105 |
42 |
9736-9747 |
2001 |
M Head-Gordon, EFC Byrd, CD Sherrill
|
Harmonic Frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set |
Theor. Chem. Acc. |
105 |
|
413-421 |
2001 |
HB Schlegel, J Velkovski, MD Halls
|
High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities |
J. Phys. Chem. A |
106 |
5 |
819-832 |
2002 |
B Galabov, Y Yamaguchi, RB Remington, HF Schaefer
|
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies |
J. Phys. Chem. |
109 |
37 |
8430-8437 |
2005 |
KK Irikura, RD Johnson, RN Kacker
|