The fully-optimized molecular geometries and the total energies as well as the total bond energies of cis- and trans-isomers in substituted ethylenes (XX′CCYY′) have been calculated using DFT method at B3LYP/6-31G(d) and STO-3G lever.
对十四种取代乙烯 (XX′CCYY′)顺反异构体进行了DFT B3LYP/ 6 31G(d)水平的几何全优化的总能量、总键能的计算 。
CNDO/2 study on bond energy and stability of cis and transisomers in disubstituted ethylene;
二取代乙烯顺反异构体键能和稳定性的CNDO/2研究
