2df

Single point energy was calculated at B3LYP / 6-311 + ( 2df , p ) level . The reaction paths were verified by the intrinsic reaction coordinate ( IRC ) method .

用内禀反应坐标（IRC）的方法验证了反应路径，并在B3LYP/6-311+（2df，p）水平上进行了单点能计算。

Then single point energy calculations using larger basis sets ( 6-311 + G ( 2df ) and aug-cc-pVDZ ) and vibrational analysis and natural bond orbital analysis are carried out on the 5 optimized conformers .

对各构型进行了更大基组（6311+G（2df）和augccpVDZ）的单点能量计算。

The single-point calculations for all the stationary points were carried out at the B3LYP / 6-311 + + G ( 2df , 2pd ) level using the B3LYP / 6-31G ( d , p ) optimized geometries .

并在B3LYP/6-311++G（2df，2pd）水平上进行了单点能计算。