1、B3LYP方法下，优化IRC的最后一个点直接得到了产物（C-O成键）==协同机理。而在B3LYP-D3方法下，...
加了D3(BJ)优化不收敛巧合因素居多，并没有D3(BJ)会导致普遍性难以收敛的情况。
用B3LYP-D3计算分子的吸收光谱, 输入文件写成: #p td(nstates=10,direct) b3lyp/6-31+g(d,p) ...
(1)B3LYP/6-311G* em=GD3BJ opt freq scrf(SMD,solvent=ethanol) 对应SMD溶剂模型表现乙醇环境的情况下用B3LYP-D3(BJ)/6-311G*对体系进行优化和振动分析。这个级别不昂贵,而用于opt freq目的足够给出可靠的结果。 (2)B2PLYPD3/def2TZVP geom=allcheck, 使用较好的B2PLYP-D3(BJ)/def2-TZVP级别基于(...
The B3LYP-D3/6–311 G(d,p) calculations were performed using the Gaussian 09 program, and the obtained results were visualized by employing the GaussView 6.0.16 program.Benalia, AminaBoukaoud, AbdelaliAmrani, RachidKrid, AdelJournal of Molecular Modeling...
身高和遗传,营养,运动,睡眠等都有关系,需要从各方面下功夫才行,如果身体缺钙,吃了钙加维生素d3咀嚼片,对长高有利的,如果身体不缺钙,吃了对长高没有作用的,快速长高一定要多摄入钙源丰富的食物,如牛奶,骨头汤,豆腐,菠菜,虾皮,鸡蛋等。晚上睡觉前喝一袋牛奶,摄入维生素D丰富的食物,如肝脏,蛋类,瘦肉等,注意规律...
3、结论 通过Gaussian 03将PBDEs进行B3LYP/6-31G*水平上的分子结构优化,应用PLS分析,建立了PBDEs生物富集系数的QSAR模型.结果表明:溴基个数对PBDEs的BCF有较大影响,直接用log BCF建模无法得到较好的预测模型. 以log(BCF+NBr),log(BCF-NBr),log(BCFNBr)和log(BCF/NBr)作为4种因变量Y建模,发现用log(BCF-NB...
Ab initio calculation of the MgO(100) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparisonbiofouling R Martinez-Casado,G Mallia,NM Harrison - 《Chemical Communications》 被引量: 3发表: 2011年 Ab initiocalculation of the MgO(100) interaction with He and Ne: a HF +...
Cooperativity effect involving drug-DNA/RNA intermolecular interaction A B3LYP-D3 and MP2 theoretical investigation on ketoprofencytosineH2O system.Saccharomyces cerevisiaeSchizosaccharomyces pombevirus-host interactionviral replicationcell cycle regulation
LOW ENERGY CONFORMATIONS OF AZELAIC ACID IN THE GAS PHASE AND IN DMSO: A B3LYP-D3 STUDYAlina HuangSabina KalataSimona RisteskaRuben Parra