For all optimized configurations, there is no imaginary frequence in the vibrationalanalysis.
利用能量梯度法优化构型,对各优化的构型作振动分析,均未出现虚频率。
2
The equilibrium states and the transition state have been verified according to the number of imaginary frequency through vibrationalanalysis.
通过振动分析对平衡态和过渡态进行了验证,并得到了零点能。
3
The thermodynamic properties at different temperatures were obtained from vibrationalanalysis, and the relationship between temperature and thermodynamic properties was deducted.