Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 112, Issue 2, Pages 106-112Publisher
SPRINGER
DOI: 10.1007/s00214-004-0572-5
Keywords
density functional theory; performance; ring-opening reaction; cyclic carbonate; lithium-ion battery
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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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