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Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules
Accurate benchmark calculations of gas-phase basicities of small molecules are presented and compared with available experimental results. The optimized geometries and thermochemical analyses were obtained from MP2/aug-cc-pVTZ calculations. Two different ab initio electron-correlated methods MP2 and...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2749970/ https://ncbi.nlm.nih.gov/pubmed/19694482 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp904423r |
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