Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes
SCIE
SCOPUS
- Title
- Performance of Density Functional Theory and Relativistic Effective Core Potential for Ru-Based Organometallic Complexes
- Authors
- Paranthaman, S; Moon, J; Kim, J; Kim, DE; Kim, TK
- Date Issued
- 2016-04-07
- Publisher
- AMER CHEMICAL SOC
- Abstract
- Herein a performance assessment of density functionals used for calculating the structural and energetic parameters of bi-and trimetallic Ru-containing organometallic complexes has been performed. The performance of four popular relativistic effective core potentials (RECPs) has also been assessed. On the basis of the calculated results, the MN12-SX (range-separated hybrid functional) demonstrates good performance for calculating the molecular structures, while MN12-L (local functional) performs well for calculating the energetics, including that of the Ru-Ru bond breaking process. The choice of appropriate density functional is a crucial factor for calculating the energetics. The LANLO8 demonstrates the lowest performance of the RECPs for calculating the molecular structures, especially the Ru-Ru bond length.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/36037
- DOI
- 10.1021/ACS.JPCA.6B00654
- ISSN
- 1089-5639
- Article Type
- Article
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, no. 13, page. 2128 - 2134, 2016-04-07
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