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. 2014 Dec 2;11(2):406–414. doi: 10.1021/ct500909a

Figure 3.

Figure 3

Global static picture of the cycloreversion mechanism of CHDEPO based on MEP calculations. Final energies relative to the GS minimum (in eV) were calculated at MS-CASPT2//SA4-CASSCF(14,12)/ANO-RCC level of theory. Other information on the MEP calculations can be found in the Supporting Information. The state labeling was inferred from the final products of the MEP.