B3lyp 6 31g d

而G-2計算原理，是以6-311G(d,P)基底函數組（basis set）和幾個衍生式為計算基礎。在G-2計算方法中，分子的幾何結構是由MP2(full)/6-31G(d)計算所得到；而 ...

加入polarization functions 的目的是在分子的計算中較容易將電子的密度. 朝鍵結的方向極化，得到比較可靠的結構與能量。在所謂的6-31G** 或6-31G(d,p) 的.

B3LYP-gCP-D3/6-31G* is meant to fully substitute standard B3LYP/6-31G* calculations in the same b...

Theoretical B3LYP/6-31G (d , p) density functional theory has been employed to examine the electr...

Abstract: Testing of the commonly used hybrid density functional B3LYP with the 6-31G(d),. 6-31G(...