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. Author manuscript; available in PMC: 2013 Jan 10.
Published in final edited form as: J Chem Theory Comput. 2012 Jan 10;8(1):348–362. doi: 10.1021/ct200723y

Table 3.

Relative energies of the north and south conformations of the nucleosides of adenine and cytosine (model compound 2).

NUSA North South
Level of
theory		 Phase Angle ΔE Pucker ΔE
QM 10.7 1.03 169.2 0.00
C27 9.4 1.40 167.1 0.00
C27_1 9.4 1.40 167.1 0.00
C27_2 9.4 1.40 167.1 0.00
C27_3 9.4 1.40 167.1 0.00
C27_2b 12.3 0.69 168.7 0.00
C27_3b 12.3 0.69 168.7 0.00
NUSC
QM 10.3 −0.49 164.0 0.00
C27 9.6 0.18 167.1 0.00
C27_1 9.6 0.18 167.1 0.00
C27_2 9.6 0.18 167.1 0.00
C27_3 9.6 0.18 167.1 0.00
C27 2b 12.3 −0.60 168.7 0.00
C27_3b 12.3 −0.60 168.7 0.00

Energies in kcal/mol and angles in degrees. Sugar pucker phase angle calculated based on the method of Altona and Sundaralingam81 with QM data at the RIMP2/cc-pVTZ//MP2/6-31(+)G(d) level.