Theoretical Prediction of a Crystal Structure
β Scribed by Ryszard J. Wawak, Kenneth D. Gibson, Adam Liwo and Harold A. Scheraga
- Book ID
- 123639477
- Publisher
- National Academy of Sciences
- Year
- 1996
- Tongue
- English
- Weight
- 613 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0027-8424
- DOI
- 10.2307/38407
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Li 4 SeO 5 , the First Orthoselenate, Crystallizes as an Order Variant of a Theoretically Predicted A [5] B [5] Structure Type. -The title compound is prepared by solid state reaction of Li 2 O and Li 2 SeO 4 at 500 β’ C. Li 4 SeO 5 crystallizes in the monoclinic space group C2/c with Z = 4. The str
## Abstract The results of the application of a density functional theory method incorporating dispersive corrections in the 2010 crystal structure prediction blind test are reported. The method correctly predicted four out of the six experimental structures. Three of the four correct predictions w