B3L相关论文
采用密度泛函理论方法,在B3LYP/6-311G(d,p)水平上研究了不饱和类硅烯H2C=SiMBr(M=Li,Na)的结构.结果表明,不饱和类硅烯H2C=SiLiBr与H2......
Evaluation of Quantum Chemical Methods and Basis Sets Applied in the Molecular Modeling of Artemisin
In this paper, we evaluate semiempirical methods (AM1, PM3, and ZINDO), HF and DFT (B3LYP) in different basis sets to de......