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FACCTs
faccts.de
did:plc:e6ses5okejrwl6b4nwg565v2
Efficient TS search and accurate energy predictions are key to investigate complex reaction mechanisms. Check out the recent paper by the Mazet group who used ORCA’s CI-NEB and DLPNO-CCSD(T) methods in their study.
#ORCAqc #CompChem #Catalysis #ChemSky
https://doi.org/10.1021/jacs.4c05136
2024-11-25T09:14:35.849Z