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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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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
1981
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC349086/ https://ncbi.nlm.nih.gov/pubmed/16593107 |
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