我想计算这个分子中用颜色标注出来的键解离能，但是不太清楚选择B3LYP/6-311G(d，p)泛函和基组(增加了...
zhficcas 频率分析即可得到ZPE ybyygu 0.9877, 我一般引这篇文献: (1) Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937-2941. zhengpc3505 2楼: Originally posted by zhficcas at 2011-08-12 12:31:22: 频率分析即可得到ZPE 要的是ZPE的修正因子, 604758762 算cp可以的吧 猜...
本文采用密度泛函B3LYP方法,分别在6-31G(d)和6-311G(d,p)基组水平上对吡咯、吡咯2,3位取代产物、吲哚、咔唑以及吡咯的低聚物进行结构优化,在优化的基础上,使用HF、B3LYP方法,在不同的基组上,使用Gaussian软件中GIAO和CSGT方法分别对其N位H上的化学位移进行计算,通过不同计算结果之间的对比以及它们与实验值的...
求问各位大佬 B3LYP/6-311+G(d,p)可以用于求单线态氧气1O2的结构和能量吗？
B3LYP/6-311+G(d,p) 2) B3 B3 1. Passing theB3model,we compute the concrete creep. 本文论述了混凝土徐变的特性及其影响因素,并通过B3模型对混凝土的徐变进行计算,同时提出几点建设性意见。 2. AIM: To construct the expression vector of a recombinant toxin composed of a disulfide stable single-chain...
但是换用b3lyp/6-311++g(d,p)就无法重现这个过程，采用相同的射速度，结果展示为一个分子推着一个...
Geometry optimization, at the B3LYP/6-311++G ** level of theory, was carried out on 4 C 1 and 1 C 4 chairs, 3,O B and B 3,O boats, and skew-boat conformations of α- and β- d -glucopyranose. Similar calculations on 1,5-anhydro- d -glucitol allowed examination of the effect...
Density functional theory [B3LYP/6-311G(d,p)] study of a new copolymer based on carbazole and (3,4-Ethylenedioxythiophene) in their aromatic and polaronic ... theory [B3LYP/6- 311G(d, p)] study of a new copolymer based on carbazole and (3,4- ethylenedioxythiophene) in their aromatic...
Structural and spectral information on the 1:1 complexes was obtained from B3LYP/6-311++G(d,p) and MP2(FC)/6-31+G(d) calculations. Using Free ... AM Slicher,GE Pickford,PKT Pang - The Progressive Fish-Culturist 被引量: 30发表: 1966年 Molecular electrostatic potential as reactivity ind...
The thermodynamic stability in the gas phase, water and octanol of the neutral and anionic forms of the 89 PFOS isomers is studied at the M06-2X/6-311++G(d,p) level of theory using the SMD solvation model. The structure–stability relationship is explored and compared to previous B3LYP ca...