Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches
Influence of the basis set on the geometrical parameters and structural aromaticity indices of isomeric nitroanilines was studied in the framework of MP2 and DFT methods (M06-2X functional). Series of cc-pV(N)Z and def2-(N)ZVP basis sets of double-ζ, triple-ζ, and quadruple-ζ quality augmented with...
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| Опубліковано в: : | Functional Materials |
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| Дата: | 2017 |
| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
| Опубліковано: |
НТК «Інститут монокристалів» НАН України
2017
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| Теми: | |
| Онлайн доступ: | https://nasplib.isofts.kiev.ua/handle/123456789/136733 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approaches / I.V. Omelchenko, O.V. Shishkin // Functional Materials. — 2017. — Т. 24, № 2. — С. 270-277. — Бібліогр.: 44 назв. — англ. |