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Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study
The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange,...
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| Опубликовано в: : | Beilstein J Org Chem |
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| Главные авторы: | , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
Beilstein-Institut
2018
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5942370/ https://ncbi.nlm.nih.gov/pubmed/29765473 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjoc.14.79 |
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