解离能计算进行了零点振动能(ZPVE)校正，并运用完全均衡校正法对基函数重叠误差(BSSE)进行校正。

For dissociation energy, zero point vibration energy (ZPVE) is calculated and basis set superposition error (BSSE) is corrected by counterpoise method.

youdao

把复合物看作一个超分子，在B3LYP/ 6- 3 11G（d ，p）的水平上进行密度泛函法计算，并运用完全均衡校正法进行基组超位误差校正（BSSE） 。

The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.

youdao