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FACCTs
faccts.de
did:plc:e6ses5okejrwl6b4nwg565v2
DLPNO-CCSD(T)/CBS is a powerful and efficient method to compute accurate reaction energetics with ORCA (FACCTs & MPI Kofo). Check out the new benchmark study by Wheeler and Huber on radical propagation reactions.
#ORCAqc #CompChem #QuantumChem #ChemSky
https://doi.org/10.1039/D4CP03676J
2024-11-14T08:19:39.784Z