Table 2.

Deviations of computed vibrational frequencies (cm⁻¹) of all nucleobases with respect to experimental data^a and B3LYP results.

	Calculated vs Experimentala	Calculated vs B3LYP
	Δanharmf	Δharme	Δanharmf	ΔGVPT2g
	MAEb
B3LYP	11.1
B3LYP-D3	11.4	1.4	1.7	1.5
B3LYP-DCP	22.6	21.6	26.4	6.1
	MINc
B3LYP	−38
B3LYP-D3	−41	−14	−17	−19
B3LYP-DCP	−80	−103	−102	−23
	MAXd
B3LYP	27
B3LYP-D3	28	15	18	20
B3LYP-DCP	72	82	75	52

^aFrom Ref. ^{31,32,34-36,39,145,147,157,158}.

^bWeighted Mean Absolute Error.

^cMinimum negative deviation.

^dMaximum positive deviation.

^eDeviation between harmonic frequencies.

^fDeviation between anharmonic frequencies.

^gDeviation of anharmonic shift for the selected method respect to B3LYP method.