Table 3.

Accuracy of various QM methods for predicting noncovalent interactions

Ab initio
  • 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.