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Effect of basis set on electron populations calculated by using Bader's criterion for partitioning electron density between atoms
The effect of basis set on Bader's criterion for partitioning electron density between atoms is examined. The major effect is on the position of minimum electron density along the bond of interest. The 6-31G(**) basis leads to the more satisfactory results. The effect of including electron corr...
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| 出版年: | Proc Natl Acad Sci U S A |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
National Academy of Sciences
1981
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC349086/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16593107/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.78.11.6561 |
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