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Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance
- Source :
- PCCP Physical Chemistry Chemical Physics, 24, 18028-18042, PCCP Physical Chemistry Chemical Physics, 24, 30, pp. 18028-18042
- Publication Year :
- 2022
-
Abstract
- A hierarchical ab initio benchmark up to CCSDT(Q)/CBS in combination with a DFT performance study reveals meta-hybrid M06-2X functional as the best performing functional for accurately describing pericyclic reactions.
Details
- ISSN :
- 14639076
- Database :
- OpenAIRE
- Journal :
- PCCP Physical Chemistry Chemical Physics, 24, 18028-18042, PCCP Physical Chemistry Chemical Physics, 24, 30, pp. 18028-18042
- Accession number :
- edsair.doi.dedup.....313a573d5e4d3b5099217f8995f36cf3