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Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
Accurate MP2 and CCSD(T) complete basis set (CBS) interaction energy curves (14 points for each curve) have been obtained for 20 of the dimers reported in the S22 set and analytical Morse curves have been fitted that can be used in developing updated density functional theory (DFT) and force field m...
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| Main Authors: | , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
American Institute of Physics
2009
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2738737/ https://ncbi.nlm.nih.gov/pubmed/19691412 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3173809 |
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