说2X和D3的作用是相同的，如果使用M06-2X-D3泛函存在重复计算作用力的情况，请问是否需要加入D3，...
2、我是否可以先在B3LYP-D3(BJ)优化完基础上，再用M06-2X去opt+freq呢？因为我其他的结构都是M06...
有谁知道上述是什么方法啊？我是学有机的，文献中有这部分方法看不懂，有谁能帮忙解释一下文献中讲的...
有谁知道上述是什么方法啊？我是学有机的，文献中有这部分方法看不懂，有谁能帮忙解释一下文献中讲的...
The def2-SV(P) and 6-31G(d,p) basis sets have been used for B97-D3 and M06-2× calculations, correspondently. To estimate basis set superposition error, the recently developed semi-empirical procedure that calls geometrical counterpoise type correction for inter- and intra—molecular basis ...
摘要: We report the comprehensive DFT based comparison of geometrical and energetic parameters of the d(A)(3).d(T)(3) and d(G)(3).d(C)(3) nucleic acid mini-helixes performed at B97-D3 an... 查看全部>>关键词: DNA mini helixes Geometrical counterpoise type correction DNA geometrical ...
We report the comprehensive DFT based comparison of geometrical and energetic parameters of the d(A)3·d(T)3 and d(G)3·d(C)3 nucleic acid mini-helixes performed at B97-D3 and M06-2× levels of theory. We studied the ability of mini-helixes to retain the conformation of B-DNA in...
M06-2X-D3_def2-tzvpp ==> N-Body: Counterpoise Corrected (CP) energies <== n-Body Tota...
D3的参数对每种泛函是不同的。M06-2X已经能很好描述色散作用，所以加了D3只会稍微改进一点精度，完全...
目的:探讨骨化三醇胶丸,碳酸钙D3咀嚼片联合仙灵骨葆胶囊治疗老年骨质疏松症(OP)疼痛的效果.方法:选择2016年1月 —2017年10月我院收治的90例老年OP疼痛患者,将其分为对照组与研究组各45例.两组治疗期间口服骨化三醇胶丸,碳酸钙D3咀嚼片.在此基础上,对照组应用鲑鱼降钙素鼻喷剂,研究组口服仙灵骨葆胶囊.结果:...