B3lyp 6 31g d

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.

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

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

使用粘土矿物和有机分子做弱力的计算，牵涉到范德华力< 氢键< 离子键桥作用, 使用B3LYP/6-31G(d)基组，请问使用该基组，估算能量和弱力，能得到认可吗 ...

Download scientific diagram | Optimized geometries obtained by B3LYP/6-31G(d,p) of the studied mo...