Table 1: Gas and aqueous phase data on total energiesa (kcal/mol), rotational constants (GHZ), and dipole moments (Debye) of the dipeptides calculated using B3LYP/6-311++G(d,p) level of theory.

DipeptidesPhasesTotal energiesRotational constants Dipole moments
A B C

Sec-ValAqueous−1914673.580.897770.216960.201658.217
Gas−1914661.510.889250.217860.203795.408
Sec-LeuAqueous−1939331.270.695330.195640.170338.749
Gas−1939318.660.663570.198000.175115.443
Sec-AspAqueous−1983716.720.638450.211150.186775.615
Gas−1983701.120.655420.222140.196792.910
Sec-SerAqueous−1912566.681.146810.216220.2089110.530
Gas−1912551.231.135300.217130.209466.968
Sec-GlnAqueous−1995899.840.904480.133790.122855.423
Gas−1995881.710.825850.133200.124983.165
Sec-HisAqueous−2006567.870.809040.125840.1228112.542
Gas−2006548.270.708130.129930.124579.218
Sec-PylAqueous−2201743.590.317840.047340.043498.428
Gas−2201725.100.247660.054740.048565.134

ZPVE corrected; scaled with a correction factor 0.9877.