Table 5.

Deviations of harmonic and anharmonic vibrational frequencies (in cm⁻¹) of dimers computed with B3LYP-DCP with respect to the B3LYP-D3 method.

	MADa			MINb			MAXc
	Δharmd	Δanharme	ΔGVPT2f	Δharmd	Δanharme	ΔGVPT2f	Δharmd	Δanharme	ΔGVPT2f
Uracil-Uracil hydrogen-bonded	20.3	31.7	14.9	−6	−2	−22	60	65	51
Uracil-Uracil stacked	20.6	28.1	13.5	−15	−16	−20	55	59	14
Adenine-Adenine hydrogen-bonded	21.4	29.2	13.2	−63	−63	−37	47	63	46
Adenine-Adenine stacked	22.1	22.2	3.3	−1	−3	−16	53	55	14
Adenine-Naphthalene stacked	24.2	25.4	5.9	−65	−65	−23	52	67	33
all	21.5	27.3	10.3	−65	−65	−37	60	67	51

^aMean absolute difference.

^bMinimum negative deviation, evaluated by excluding 10 of 341 vibrational modes.

^cMaximum positive deviationevaluated by excluding 10 of 341 vibrational modes.

^dDeviation between harmonic frequencies.

^eDeviation between anharmonic frequencies.

^fDeviation of anharmonic shift.