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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Dec 10;9(12):5430–5449. doi: 10.1021/ct400781b

Table 3.

Gas phase dipole moments (Debye) of Acetyl-(Ala)5-NHCH3.

RIMP2/cc-pVTZ B3LYP/6–31G(d) C36 Drude-1 Drude-2 Drude-3
C7eq 13.4 11.3 8.3 2.8 16.9 10.7
C5 10.2 11.6 8.8 24.4 4.5 9.3
PPII 7.1 8.1 2.9 13.3 2.9 2.6
αR 24.5 22.0 21.9 13.5 22.4 20.8