| Autor: |
Elechi, Nnenna, Tran, Daniel, Heads, Joshua, Adu, Odaro, Fan, Hua-Jun |
| Předmět: |
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| Zdroj: |
Procedia Computer Science; Mar2014, Vol. 29, p1376-1383, 8p |
| Abstrakt: |
Abstract: This study investigates the importance of the p-function used in the computational modeling. The geometric changes of ReH7(PMe3)2 system is used as the model compound. 6-31G, 6-311G and 6- 311++G basis sets were used for all elements except Re, which used Christiansen et. al. basis set. Upon removing the p-function on metal, we noticed the geometric changes are minimal as long as triple-zeta basis sets are used for rest of elements. While the relative energy profile of a reaction would still reasonably assemble each other, a direct comparison in energy between the basis set with and without p-function is not recommended. [Copyright &y& Elsevier] |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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