Table 2.

Total interaction energies (kcal mol⁻¹) for uracil-containing base stacked dimers.

Sequence	A-RNA
	QM*	C36	Drude-2013	Drude-2017
AU	−5.79	−6.01	−5.16	−5.66
CU	−6.86	−6.13	−5.27	−6.29
GU	−4.34	−6.14	−2.71	−3.53
UA	−5.97	−6.19	−4.58	−5.32
UC	−4.26	−5.10	−4.89	−6.09
UG	−2.93	−3.48	−2.33	−3.16
UU	−1.90	−2.93	−1.73	−1.96
Avg. Diff.		−0.56	0.77	0.01
Unsigned Avg. Diff.		0.77	0.95	0.61
RMSD		0.85	1.19	0.69
Spearman ρ		0.82	0.82	0.75
Pearson ρ		0.90	0.88	0.87

^*QM energies calculated using the MP2/aug-cc-pVDZ//DF-SCS-MP2/aug-cc-pVTZ model chemistry. “C36” denotes the additive CHARMM36 force field.^[14,15] “Drude-2013” denotes base parameters from Baker et al.^[66] “Drude-2017” denotes the parameters developed in the present work.