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On reliability of Rwp in structure modelling
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L'ubomír Smrcok
Veröffentlicht/Copyright:
25. September 2009
In our previous paper on prediction of crystal structures of two monosaccharides we pointed to a contrast between rather unrealistic potential energy values paired with acceptable Rwp factors. By comparing the energy values E(potential) to E(HFSCF) and by the refinements combining trial structures and |F0| from a single crystal it was found that Rwp could be a misleading indicator in structure prediction based on powder data.
Published Online: 2009-9-25
Published in Print: 2000-7-1
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Artikel in diesem Heft
- Determination of conduction paths of semiconducting electrons by bond-valence calculations
- On reliability of Rwp in structure modelling
- Self-intersecting three-periodic minimal surfaces forming two-periodic (flat) labyrinths
- Cd3B7O13(OH) a new synthetic hydroxy boracite
- Mixed alkali systems: Dietzels theorem, X-ray structure, hygroscopicity, and 29-Si MAS NMR of NaRbSi2O5 and NaCsSi2O5
- MgAl2O4 synthetic spinel: cation and vacancy distribution as a function of temperature, from in situ neutron powder diffraction
- Structure and spectroscopic properties of hydrogencarbonate containing alumosilicate sodalite and cancrinite
- The bond character of rutile type SiO2, GeO2 and SnO2 investigated by molecular orbital calculation
- X-ray diffraction study of bond character of rutile-type SiO2, GeO2 and SnO2
- Metallradien und Ionenradien
- Crystal structures of [N(C4H9)4][NbCl4OAlCl3] and [N(C3H7)4][NbCl6]
