Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

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Silva, Pedro J.; Ramos, Maria João;
(2011)

The performance of 18 different DFT functionals in the prediction of absolute and relative energies of organic and biochemical acid/base and redox reactions was evaluated, using MP2 extrapolated to the complete basis set limit and CCSD(T)/aug-cc-pVTZ energies as benchma... View more
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