. Author manuscript; available in PMC: 2014 Aug 13.

Published in final edited form as: J Chem Theory Comput. 2013 Aug 13;9(8):3364–3374. doi: 10.1021/ct400036b

Table 1.

MP2/CBS interaction energies (in kcal/mol) of the simplified (model) complexes (cf. Figure 2) calculated using non-augmented and augmented Dunning’s (aug-)cc-pVXZ, X=D, T, basis sets

complex/method	MP2[CBS]’ (DZ → TZ)^a	MP2[CBS]” (aDZ → aTZ)^a	MP2[CBS]” / MP2[CBS]’ ^b
C2A	−20.51	−20.82	1.02
GG	−5.56	−5.86	1.05
PHE-dimer	−13.26	−13.67	1.03
C8-dimer	−4.73	−4.80	1.01

two-point cubic extrapolation according to eqs. 3,4.

the average value of the scaling factor is 1.03