| Autor: |
Gábor, Czakó, Tibor, Győri, Balázs, Olasz, Dóra, Papp, István, Szabó, Viktor, Tajti, Domonkos A, Tasi |
| Rok vydání: |
2019 |
| Zdroj: |
Physical chemistry chemical physics : PCCP. 22(8) |
| ISSN: |
1463-9084 |
| Popis: |
We describe a composite ab initio approach to determine the best technically feasible relative energies of stationary points considering additive contributions of the CCSD(T)/complete-basis-set limit, core and post-CCSD(T) correlation, scalar relativistic and spin-orbit effects, and zero-point energy corrections. The importance and magnitude of the different energy terms are discussed using examples of atom/ion + molecule reactions, such as X + CH |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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