B3LYP的校正因子
0.9614  0.9614  0.9614  0.9614  0.9620  0.9614  0.9614  0.9614  0.9614  0.9614  0.9614
依次對應(yīng)于以下基組
3-21G  3-21G*  6-31G  6-31G*  6-31G**  6-31+G**  6-311G*  cc-pVDZ  cc-pVTZ  aug-cc-pVDZ  6-311+G(3df,2p)
參考文獻
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  
Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Funcitonal 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  CD Sherrill, EFC Byrd, M Head-Gordon  
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  MD Halls, J Velkovski, HB Schlegel  
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

[ Last edited by yjcmwgk on 2009-11-1 at 16:23 ]，