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Because of the significant difference between the B3LYP and MP2 results in this case , we attempted to refine the relative energy of configuration C5 by the MP4 ( SDTQ ) method , which more completely includes electron correlation .
Because of the significant difference between the B3LYP and MP2 results in this case , we attempted to refine the relative energy of configuration C5 by the MP4 ( SDTQ ) method , which more completely includes electron correlation .
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1 , Voronezh , 394893 Russia Received December 27 , 2002 Abstract - A new null - gage method has been developed to study p - T - x diagrams of binary systems with lowfugacity compounds . This method consists of measuring the equilibrium ...
1 , Voronezh , 394893 Russia Received December 27 , 2002 Abstract - A new null - gage method has been developed to study p - T - x diagrams of binary systems with lowfugacity compounds . This method consists of measuring the equilibrium ...
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The structure is solved by direct methods and refined by the fullmatrix least - squares method in the anisotropic approximation to R = 0.032 for all 4055 independent reflections ( CAD4 automated diffractometer , Cuk ) .
The structure is solved by direct methods and refined by the fullmatrix least - squares method in the anisotropic approximation to R = 0.032 for all 4055 independent reflections ( CAD4 automated diffractometer , Cuk ) .
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Vol 48 No 9 | 1280 |
Simultaneous English language translation of the journal is available from MAIK NaukaInterperiodica Russia | 1446 |
Vol 48 No 11 2003 | 1615 |
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absorption acid activation analysis angles anions atoms band bismuth bond bond lengths calculated cations Chem chemical Chemistry complex components composition compounds concentration constant containing coordination Copyright corresponding crystal crystal structure curves decreases determined diagram distances effect electronic energy experimental field formation formed heating hydrogen increases Inorganic intensity interaction ions Khim layer ligand Mater measured melting metal method mixture molecules Moscow Neorg Note observed obtained Original oxidation oxygen parameters patterns phase Physics points positions prepared presented properties range ratio reaction REFERENCES refined reflections region respectively Russian salt samples Sciences shifts shown shows signals sodium solid solutions solubility space space group spectra spectrum stability structure studied synthesis Table temperature thermal tion transition Translation values vibrations X-ray diffraction