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Application of the PM6 method to modeling the solid state
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted str...
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| Formato: | Texto |
| Lenguaje: | English |
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Springer-Verlag
2008
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2386531/ https://www.ncbi.nlm.nih.gov/pubmed/18449579 http://dx.doi.org/10.1007/s00894-008-0299-7 |