Theoretical study of ionization potentials of N-heterocyclic compounds
MPWB1K/6-31+G(d) and MPWB1K/tzvp theoretical models were found to provide reasonable accuracy of the prediction of ionization potentials for mono- and polycyclic azacompounds. The root mean square errors of the methods are 0.19 and 0.20, respectively.
| Рубрика | Химия |
| Вид | статья |
| Язык | английский |
| Дата добавления | 30.10.2016 |
| Размер файла | 365,8 K |
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