Basis set effect on hydrogen bond stabilization energy estimation of the Watson–Crick type nucleic acid base pairs using medium-size basis sets: single point MP2 evaluations at the HF optimized structures

摘要: The basis set effect in evaluation of hydrogen bond energies the Watson–Crick type base pairs between adenine (A) and uracil (U) guanine (G) cytosine (C) was studied from 6-31G to 6-311++G(3df,p) at second-order Moller–Plesset (MP2) levels theory using structures optimized the Hartree–Fock (HF) level theory. Both around bonds fluctuated largely depending on whether or not one d-type polarization functions heavy atoms. effects second third sets first f-type functions atoms were smaller. Almost same tendency observed A–U G–C pairs fluctuation energy set. hydrogen calculated MP2/6-31+(2d′,p′)//HF/6-31G(d,p) good agreement with result of MP2/6-311++G(3df,p)//HF/6-311++G(3d,p).