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. 2018 Sep 28;23(10):2487. doi: 10.3390/molecules23102487

Figure 4.

Figure 4

The free energy surfaces under the PM6/MM Hamiltonian (left) and under the B3LYP-D3/MM Hamiltonian after Gaussian process regression (right) for Diels–Alder reaction between cyclopentadiene and 1-4-naphthoquinone.