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| When studying the model catalyst A in the solvent toluene, ,the DFT method with the Becke′s three-parameter rhybrid functional,LYP Pcorrelation functional(B3LYP) )functional together with hPCM model l(radii i= =UFF, ,ε ε= =2.3741 1for rtoluene) )was utilized to fully optimize all the stationary points on the PES without symmetry or geometric constraints, ,in conjunction with effective core potentials (ECPs) )with the SDD basis sets for rhodium mand the 6-31G* 2basis sets for other relements (called dBS1) |
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