Moreover, the CPU tune and computer resource desired by the B3LYP/6-31G* calculation are much less than the B3LYP/6-311G**, therefore it can be adopted to accurately calculate the title compounds.

• B3LYP/6-31G~*水平下的计算值与实验值之间均具有很好的线性相关性，而且所需计算时间和资源较少，可用于较精确的计算；