Вплив методів та базисних наборів на результати розрахунків з використанням різних моделей сольватації
Various quantum chemical approaches including ab initio, density functional theory (B3LYP, CAM-B3LYP, ?B97X-D, M06HF) and semiempirical (PM7) methods with different basis sets and various solvation models (SMD, IEFPCM, COSMO), as well as a supermolecular approach, and the basis set superposition...
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| Date: | 2018 |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2018
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| Subjects: | |
| Online Access: | https://www.cpts.com.ua/index.php/cpts/article/view/450 |
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| Journal Title: | Chemistry, Physics and Technology of Surface |