Table 3.

Accuracy of various QM methods for predicting noncovalent interactions

FunctionalTotalHB6/04CT7/04DI6/04WI7/05PPS5/05
DFT
    M06-2X*0.300.450.360.250.170.26
    XYG30.320.380.640.190.120.25
    M06*0.430.261.110.260.200.21
    M06-L*0.580.211.800.320.190.17
    B2PLYP0.750.350.750.300.122.68
    B3LYP0.970.600.710.780.312.95
    PBE1.170.452.950.460.131.86
    BLYP1.481.181.671.000.453.58
    LDA3.124.646.782.930.300.35
Ab initio
    HF2.082.253.612.170.292.11
    MP20.640.990.470.290.081.69
    QCISD(T)0.570.900.620.470.070.95
  • MADs in kcal/mol for the 31 cases in the Truhlar web site DB (14, 15), which contains the best available information from ab initio calculations of noncovalent interactions (NCIE31/05). This consists of 6 HB complexes, 7 CT complexes, 6 DI complexes, 7 WI complexes, and 5 PPS complexes. The WI and PPS are dominated by London dispersion.

  • *Data are from ref. 14.

  • Our calculations used the 6-311+G(3df,2p) basis sets with geometries from the Truhlar DB web site. Counterpoise corrections for possible basis set superposition errors were not included.

  • Data are from ref. 15.