journal menu
![[Figure 2]](ky3233fig2mag.jpg)
|
|
Figure 2
Overlay of the crystal structure of Form XLI of axitinib energy minimized with PBE+D (blue) and energy minimized with PBE0+D (black); RMSCD = 0.021 Å. Whereas the energies may be significantly different, the atomic coordinates and unit-cell parameters from GGA functionals such as PBE and hybrid functionals such as PBE0 are essentially the same. LDA functionals (not shown) are not suitable and lead to distortions. |
![[Figure 2]](ky3233fig2.jpg)
 | STRUCTURAL CHEMISTRY |
ISSN: 2053-2296
access
