Table 2.

Interaction energies in kcal/mol of the investigated complexes at different levels of theory. The CBS limit is obtained according to eqs. 1–6.

method/bases//complex	CBH	C2C2PD	C3A	C3GC	GCGC	GGG	PHE
QCISD(T)/CBS	−11.06	−24.36a	−18.19	−31.25	−14.37b	−2.40	−25.76
QCISD/CBS	−9.53	-	−14.52	−24.79	-	−1.30	−24.23
MP2.X/CBS	−10.63	−22.15	−15.52	−26.65	−12.26	−1.85	−25.24
MP2.5/CBS	−10.88	−22.80	−17.85	−30.40	−13.41	−2.34	−25.46
MP2C/CBS	−11.29	−20.88	−16.89	−28.71	−12.89	−2.22	−24.82
MP3/CBS	−9.84	−6.61	−8.15	−14.77	−8.61	−0.32	−24.56
MP2/CBS	−11.92	−38.98	−27.54	−46.02	−18.21	−4.36	−26.36
SCS(MI)-MP2/CBSc	−9.64	−31.71	−22.92	−37.92	−14.08	−2.23	−26.16
SCS-MP2/CBSc	−7.87	−27.53	−19.61	−32.07	−11.70	−1.79	−22.77
B3-LYP-D3/def2-QZVPd	−12.96	−23.22	−17.99	−31.29	−15.48	−2.10	−25.99
BLYP-D3/def2-QZVPd	−14.34	−22.82	−18.12	−31.79	−16.44	−2.48	−25.56
TPSS-D3/def2-QZVPd	−12.35	−21.19	−16.71	−28.58	−13.38	−1.87	−24.23
PW6D95-D3/def2-QZVPd	−10.01	−19.93	−16.63	−29.71	−12.48	−1.70	−24.07
M06-2X-D3/def2-QZVPe	−8.23	−20.55	−15.96	−29.00	−14.28	−1.71	−25.63
M06-2X/def2-QZVP	−4.71	−16.85	−12.88	−23.68	−11.59	−0.65	−23.38
TPSS-D/TZVP	−14.49	−18.69	−16.53	−27.78	−13.69	−2.19	−24.46
PM6-D3H4/SMBf	−9.64	−17.53	−16.01	−26.47	−19.87	−3.50	−25.43
PM6-DH2/SMBf	−9.96	−21.99	−18.04	−30.25	−22.55	−4.18	−24.91
PM6-D/SMBf	−9.96	−21.99	−18.04	−30.03	−20.99	−3.85	−22.80
SCC-DFTB-D/SMBf	−13.26	−18.7	−14.52	−24.41	−15.57	−1.08	−20.17

^acorrection term (cf. eq. 2) was determined at QCISD(T) level using cc-pVDZ basis set for all atoms and the corresponding aug-cc-pVDZ basis set for every other, neighboring carbone atom

^bcorrection term (cf. eq. 2) was determined at CCSD(T)/6-31G**(0.25,0.15) level of theory

^cCBS limit calculated using cc-pVDZ and the cc-pVTZ basis sets

^dBecke Johnson damping of the dispersion correction used

^ezero damping of the dispersion correction used

^fSMB stands for “subminimal” basis set