The free energy of solvation is well correlated with the dipole moments of 2 thioxanthine tautomer.
水溶剂化自由能与异构体的气相偶极矩存在相关性。
The geometries, relative energies, and activation energy of the tautomer and transition state were determined.
确定了互变异构体及过渡态的几何构型、相对能量和活化能。
Two potential Wells are found. One corresponds to the normal cytosine, while the other corresponds to its imino tautomer.
发现有两个势阱：其中一个对应正常的胞嘧啶，而另一个则对应它的顺式亚胺式互变异构体。
Then, using another tautomer(2H-indazole form), all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.
其后，对所有化合物采用另一异构形式重复上述过程，以探讨互变异构对QSAR建模的影响。
Then, using another tautomer(2H-indazole form), all of the above processes were repeated to investigate the effect of tautomerism upon the QSAR modelling.
其后，对所有化合物采用另一异构形式重复上述过程，以探讨互变异构对QSAR建模的影响。
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