. 2014 Mar 3;10(4):1538–1545. doi: 10.1021/ct401013s

Table 5. Statistical Analysis of Relative Energies ΔE , ν₁ and ν₃ Torsions, and Pseudorotation Parameters P_θ and A_r Evaluated at Stationary Points (MIN1, MIN2, TS1, and TS2) Calculated with Corrected Semiempirical Methods and DFT Methods^a.

	DFTB3+E_corr			AM1/d+E_corr			B3LYP
	n	mse	mue	n	mse	mue	n	mse	mue
ΔE (kcal/mol)	28	–0.09	0.23	28	–0.01	0.16	26	–1.04	1.13
ν₁,ν₃ (deg)	56	0.38	2.01	56	0.77	2.38	52	–0.84	4.24
P_θ (deg)	26	1.68	4.83	26	1.94	5.30	25	–0.97	9.13
A_r (deg)	28	1.50	1.51	28	1.77	1.85	26	–1.60	2.56

“n” is the number of points used to generate the statistics. The phase angles of TS2 of pyrimidine deoxyribonucleosides are not included in the statistics because when their amplitudes of puckering are very small, these phase angles are sensitive to perturbation.

Table 5. Statistical Analysis of Relative Energies ΔE , ν1 and ν3 Torsions, and Pseudorotation Parameters Pθ and Ar Evaluated at Stationary Points (MIN1, MIN2, TS1, and TS2) Calculated with Corrected Semiempirical Methods and DFT Methodsa.

Table 5. Statistical Analysis of Relative Energies ΔE , ν₁ and ν₃ Torsions, and Pseudorotation Parameters P_θ and A_r Evaluated at Stationary Points (MIN1, MIN2, TS1, and TS2) Calculated with Corrected Semiempirical Methods and DFT Methods^a.