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Overall PES’s obtained for the catalytic mechanism of saccharopine reductase at the (i) ONIOM(MP2/6-31G(d)//HF/6-31G(d):AMBER94)-ME + Gibb’s Corrections (dashed blue line), (ii) ONIOM(MP2/6-31G(d)//HF/6-31G(d):AMBER94)-EE + Gibb’s Corrections (dotted pink line), and (iii) ONIOM(MP2/6-311G(d,p)//HF/6-31G(d):AMBER94)-EE + Gibb’s Corrections (solid black line) levels of theory.
