【作者】:Settergren, NM(Settergren, Nicole M.)2; Buhlmann, P(Buehlmann, Philippe)2; Amin, EA(Amin, Elizabeth A.)1 【题名】: Assessment of density functionals, semiempirical methods, and SCC-DFTB for protonated creatinine geometries 【期刊】:JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM