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. 2020 Nov 19;121(16):9873–9926. doi: 10.1021/acs.chemrev.0c00749

Figure 10.

Figure 10

NAC value between singlet state Si and Sj in the MCH basis. A consistent sign along the reaction path of couplings is shown by blue dashed lines. The direct output of a quantum chemical calculation is shown by a magenta line.