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In chapter 2, we through search the stable conformers of asparagine and examine the properties of the stable conformers using ab initio and DFT methods.
第二章中我们使用从头算方法和密度泛函理论对天冬酰胺在气相中的稳定构型进行了系统的寻找。
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We calculate the vertical and adiabatic ionization energies, vertical and adiabatic electron affinities of asparagine conformers.
我们计算了天冬氨酸的垂直和绝热电离能、垂直和绝热电子亲合能。
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From the PESes, a total of fourteen glycine conformers, including a new conformer, were found.
从势能面上,取得了总共14个苷氨酸构象异构体,其中包括取得一个新的苷氨酸构象异构体。
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The results indicate that there are 8 stable conformers for D4G in gas phase. The conformer d4g-2 is the most stable form of all conformations in gas phase.
结果表明,孤立的D4G分子在气相中存在8种稳定构象,其中构象d4g-2是所有构象中最稳定的,气相中D4G主要以d4g-2存在。
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In the case of ethane, then , there exist three conformational isomers or conformers, which are degenerate because they are congruent , have the same energy, and are, in all respects, indistinguishable.
在乙烷的话,那么,我们有三种异构体或构构,这是堕落,因为他们是一致的,具有相同的能量,并在所有方面,没有什么区别。
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