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The accuracy of quantum chemical methods for large noncovalent complexes
We evaluate the performance of the most widely used wavefunction, density functional theory, and semiempirical methods for the description of noncovalent interactions in a set of larger, mostly dispersion-stabilized noncovalent complexes (the L7 data set). The methods tested include MP2, MP3, SCS-MP...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3789125/ https://ncbi.nlm.nih.gov/pubmed/24098094 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400036b |
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