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. 2022 Jan 24;2(2):407–418. doi: 10.1021/jacsau.1c00460

Figure 4.

Figure 4

Computed reaction energy surface of photodriven catalytic hydrogenation of Ant at the CPCM(THF) B3LYP/{6-311+G**, LANL2TZ(-f)}//{6-31G**, LANL2DZ} level of theory. Triplet energy of 3Ir2* and the quenching rate of the triplet–triplet EnT process were experimentally obtained (see Tables 1 and 2, respectively).