MP2 and QCISD method MP2和QCISD方法
The result shows that MP2, QCISD, B3LYP can gain the gauche and anti conformers of oxalyl iodide, which is in good agreement with configuration of oxalyl halides in experiment.
结果表明,在不同基组水平上,由MP2,QCISD,B3LYP方法均能得到草酰碘分子的交叉式构型和平面反式构型,与实验所得草酰卤化物的构型完全相符。
youdao
应用推荐
模块上移
模块下移
不移动