The relevant stationary points (intermediates, transition states, and products) were fully optimized at the SMD (Pauling)/M06-2X/6-31 + G(d,p) level (Hehre et al., 1986; Zhao and Truhlar, 2006). Stationary points were further characterized as either local minima having all real ...
请问大家，M06-2x和DFT-D相比较哪个更好些呢？对于涉及到氢转移，烷基化这些反应，我用的模型中只...
We have tested the performance of three recently developed density functionals, including M06-2X, B2K-PLYP, and B2T-PLYP, on thermochemical kinetics using the multi-coefficient density functional theory (MC-DFT). The results indicated that in most cases, the accuracy can be significantly improved...
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 geometric...
DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysis The relative performance of these functionals was compared with that obtained with the DFT method at the M06-2X/6-31G(d) level that is chosen as a... Djemil, Rayenne,Attoui-Yahia, Ouassila,Khatmi, Djameleddine -...
请问大家，M06-2x和DFT-D相比较哪个更好些呢？对于涉及到氢转移，烷基化这些反应，我用的模型中只...
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...
Description of adenine and cytosine on Au(111) nano surface using different DFT functionals (PW91PW91, wB97XD, M06-2X, M06-L and CAM-B3LYP) in the framework of ONIOM scheme: Non-periodic calculationsdoi:10.1016/j.chemphys.2017.03.001Hossein Farrokhpour...
These benchmark data have been used to examine the performance of the DFT-D, SCS(MI)-MP2, MP2.5, M06-2X and CBS(SCS-D) quantum-mechanical methods, and of the AMBER Cornellet al.force field. The present results, as well as those of our previous study on stacked uracil dimers, ...
temperature, and the results were compared with quantum chemical theoretical values using B3LYP, M052X, and M062X DFT (density functional theory) methods... M Ito,T Akitsu,MA Palafox 被引量: 6发表: 2016年 Multi-conformer molecules in solutions: an NMR-based DFT/MP2 conformational study of ...