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A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries
We present benchmark calculations of nine selected points on potential energy surfaces describing proton transfer process in three model systems, H(5)O(2)(+), CH(3)OH…H(+)…OH(2), and CH(3)COOH…OH(2). The calculated relative energies of these geometries are compared to those calculated by various wav...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3516617/ https://ncbi.nlm.nih.gov/pubmed/23230346 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.chemphys.2012.01.014 |
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