Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest
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 benchmark. Absolute reduction energie...
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| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2012
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| Texto completo: | http://hdl.handle.net/10284/3231 |
| País: | Portugal |
| Oai: | oai:bdigital.ufp.pt:10284/3231 |