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![[Figure 3]](ky3233fig3mag.jpg)
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Figure 3
(a) The expensive PBE0+D/tight & ωB97X+D single-point energies of five axitinib polymorphs after energy minimization with the cheap PBE+D/lightdense method (y axis) and the expensive PBE0+D method (x axis). The line y = x is drawn to guide the eye. A cheap energy minimization followed by an expensive single-point energy calculation gives the same results as an expensive energy minimization followed by an expensive single-point energy calculation. (b) The relative energies of the same five axitinib polymorphs obtained with the cheap PBE+D method (y axis) and expensive PBE0+D method (x axis). Whereas the PBE+D and PBE0+D structures are almost indistinguishable, the PBE+D and PBE0+D energies are very different. The line y = x is drawn to guide the eye. |
![[Figure 3]](ky3233fig3.jpg)
 | STRUCTURAL CHEMISTRY |
ISSN: 2053-2296
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