Ja. Montgomery et al., A complete basis set model chemistry. VI. Use of density functional geometries and frequencies, J CHEM PHYS, 110(6), 1999, pp. 2822-2827
The recently introduced complete basis set, CBS-Q, model chemistry is modif
ied to use B3LYP hybrid density functional geometries and frequencies, whic
h give both improved reliability (maximum error for the G2 test set reduced
from 3.9 to 2.8 kcal/mol) and increased accuracy (mean absolute error redu
ced from 0.98 to 0.87 kcal/ mol), with little penalty in computational spee
d. The use of a common method for geometries and frequencies makes the modi
fied model applicable to transition states for chemical reactions. (C) 1999
American Institute of Physics. [S0021-9606(99)31106-5].