Performance of density functionals for calculation of reductive ring-opening reaction energies of Li + -EC and Li + -VC
- Authors
- Han, Young-Kyu; Lee, Sang Uck
- Issue Date
- Apr-2004
- Publisher
- Springer Verlag
- Keywords
- Cyclic carbonate; Density functional theory; Lithium-ion battery; Performance; Ring-opening reaction
- Citation
- Theoretical Chemistry Accounts, v.112, no.2, pp 106 - 112
- Pages
- 7
- Indexed
- SCIE
SCOPUS
- Journal Title
- Theoretical Chemistry Accounts
- Volume
- 112
- Number
- 2
- Start Page
- 106
- End Page
- 112
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/111029
- DOI
- 10.1007/s00214-004-0572-5
- ISSN
- 1432-881X
1432-2234
- Abstract
- Reaction energies were determined for reductive ring-opening reactions of Li+-coordinated ethylene carbonate (EC) and vinylene carbonate (VC) by using various density functional theory (DFT) and ab-initio methods applying the basis sets up to Dunning's aug-cc-pVQZ. The methods examined include the local density functional (SVWN), the pure gradient-corrected density functionals (BLYP and BPW91), and the hybrid density functionals (B3LYP, B1LYP, B3PW91, and mPW1PW91). Comparison of the DFT results with ab-initio results indicates that the mPW1PW91 approach introduced by Adamo and Barone, is superior to all the other DFT methods (including B3LYP). The performance of more cost-effective Pople-type basis sets ranging from 6-31G(d,p) to 6-311 + + G(3df,3pd) was assessed at DFT levels of theory by calibrating them with the aug-cc-pVQZ results.
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