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. 2016 Jan 26;120(7):3635–3645. doi: 10.1021/acs.jpcc.5b11489

Figure 7.

Figure 7

Barrier for the thermal conversion from Q to N is correlated with the first absorption maximum. While the calculations systematically overestimate the experimental data, they succeed in reproducing the correlation between the barrier and the absorption energy. Lines show the results of linear regression of the different data sets.