r2scan-3c

2025-04-02 15:19:12

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r2SCAN-3c泛函有什么好处? - 知乎

综上所述，r2SCAN-3c泛函配合def2-mTZVPP基组在提供足够准确度的同时，显著降低了计算负担，使得它成为...
r2scan-3c优化过渡金属化合物出现的虚频值极大 - 量子化学...

如果B97-3c没虚频用B97-3c就完了，对于几何优化目的，r2SCAN-3c不会比B97-3c有明显优势。而如果B97-...
关于r2SCAN-3c优化二聚体时出现的问题 - 量子化学 (Quantum...

使用r2SCAN-3c，提示：NOTIFICATION: Different basis set in ORCA and otool_gcp:；NOTIFICATION: ...
r2SCAN-3c泛函有什么好处? - 知乎

综上所述，r2SCAN-3c泛函配合def2-mTZVPP基组在提供足够准确度的同时，显著降低了计算负担，使得它成为...
求助如何使用r2SCAN-3c时为O原子的s,p轨道添加指数为0.08的弥散...

我的使用目的是先用较准确且快的r2SCAN-3c做批量计算 ...可以，具体在orca手册里搜"Assigning or ...
...Investigation through the New Composite Method r2SCAN-3c...

The C–H···Cl and particularly the C–H···S hydrogen bond lengths are better predicted by r2SCAN-3c (∆BC-H…Cl = 0.36 Å, ∆BC-H…S = 0.21 Å). In addition to the geometric parameters, the complexation energies were calculated with r2SCAN-3c in gas and o-xylene ...