. Author manuscript; available in PMC: 2018 May 9.

Published in final edited form as: J Chem Theory Comput. 2017 Apr 19;13(5):2053–2071. doi: 10.1021/acs.jctc.7b00067

Table 7.

Base step interaction energies (kcal mol^-1) for rigid and fully relaxed intramolecular geometries.

Base Step	SAPT0/jaDZ^a	CCSD(T)/CBS^b	Drude-New (Rigid)	Drude-New (Relaxed)
AA:TT	-12.10	-13.10	-10.93	-15.52
AC:GT	-11.29	-13.40	-10.74	-16.22
AG:CT	-11.20	-13.50	-15.44	-16.96
AT:AT	-10.87	-13.30	-9.21	-15.05
CA:TG	-13.63	-15.10	-16.65	-18.18
CG:CG	-15.69	-17.30	-17.37	-18.04
GA:TC	-10.22	-12.90	-14.51	-14.97
GG:CC	-9.32	-11.50	-14.86	-17.71
TA:TA	-11.92	-12.80	-12.98	-13.26

		Avg. Diff. ^SAPT0	-1.82	-4.41
		AUE ^SAPT0	2.58	4.41
		RMSD^SAPT0	3.07	4.80

		Avg. Diff. ^CCSD(T)	0.02	-2.56
		AUE ^CCSD(T)	1.96	2.56
		RMSD^CCSD(T)	2.32	3.02

QM data from Parker et al. using a truncated Dunning-type basis set (jun-cc-VDZ).¹⁴

QM data from Hill and Platts⁴⁹ from a study originally performed by Sponer et al.⁴⁸