1) B3LYP/3-21G method
B3LYP/3-21G方法
2) UB3LYP/3-21G * method
UB3LYP/3-21G方法
3) B3LYP method
B3LYP方法
1.
At the 6-31G~* level,B3LYP method was employed to optimize the geometrical structures of six kinds of imidazole derivatives substituted by F,Cl and Br.
采用B3LYP方法在6-31G*水平上优化了6种F,Cl和Br取代的咪唑类衍生物分子几何构型,在此基础上采用TD-DFT的方法计算了它们的前线轨道能级和电子光谱,并用CPHF方法研究了此类衍生物二阶非线性光学系数性质。
2.
The geometric configurations of ferrocene and vibrational analysis are made with density functional theory B3LYP method at the level of 6-31++G(d, p).
采用密度泛函B3LYP方法,在6-31G++(d,p)基组水平上对 其进行了构型优化,振动分析。
4) B3LYP/FF method
B3LYP/FF方法
5) B3LYP
B3LYP方法
1.
The optimized structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface were computed by B3LYP theory.
用分子轨道从头算和密度泛函理论 (DFT)中的B3LYP方法以及适中基组 6 - 311+G(2df,2p)对氧原子与甲基CH3反应进行了系统的研究。
2.
The geometrical configuration, electronic structure, molecular energy levels and dipole moment were obtained, by using B3LYP method based density functional theory (DFT) for three kinds of C48 isomers,which are C48 fullerene, peanut-like-2C24 polymer and C48 non-fullerene, respectively.
以富勒烯C48分子、花生壳状2C24聚合体、及C48非富勒烯分子为研究对象,采用密度泛函理论的B3LYP方法,在6-31G*水平上,计算了三种C48异构富勒烯分子的几何构型,电子结构,分子能量和偶极矩。
6) B3LYP-DFT method
B3LYP-DFT方法
补充资料：1,4,9(11),16-Pregnatetraene-21-ol-3,20-dione-21-acetate
分子式：暂无
分子量：暂无
CAS号：暂无
性质：暂无
制备方法：暂无
用途：激素类药。
分子量：暂无
CAS号：暂无
性质：暂无
制备方法：暂无
用途：激素类药。
说明：补充资料仅用于学习参考，请勿用于其它任何用途。
参考词条