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. 2019 Jul 15;15(9):5069–5079. doi: 10.1021/acs.jctc.9b00322

Figure 3.

Figure 3

Relative frequency and experimental band gap as a function of the ratio between theoretical and experimental band gaps for the different xc functionals: (a) comparison of HLE16 with and without spin–orbit coupling effect; (b) LDA with and without spin–orbit coupling; (c) comparison of GGA functionals; (d) comparison of mGGA functionals; (e) comparison of screened hybrid functionals; (f) comparison of PBE0 with PBE0mix. For representation purposes the x-axis of these plots was truncated at 1.6.