Russian Journal of Inorganic Chemistry, Tập 40,Trang 1527-2028Chemical Society., 1995 |
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Kết quả 1-3 trong 20
Trang 1944
... basis sets , including the basis set approaching the HF limit , and by the configuration interaction method with the inclusion of single and double excitations and a correction for quadruple excitations using the ( 14s11p6d1f ) ...
... basis sets , including the basis set approaching the HF limit , and by the configuration interaction method with the inclusion of single and double excitations and a correction for quadruple excitations using the ( 14s11p6d1f ) ...
Trang 1945
... basis sets ? ( 2 ) What is the error in the values of fij , w1 , and A ; in the case when the basis set on the d - metal atom includes no f - type polarization functions ? ( 3 ) How important is taking into account the corre- lation ...
... basis sets ? ( 2 ) What is the error in the values of fij , w1 , and A ; in the case when the basis set on the d - metal atom includes no f - type polarization functions ? ( 3 ) How important is taking into account the corre- lation ...
Trang 1946
... basis set considered in this work ( basis set V ) gives the total energy of the molecule only 0.015 hartree higher than basis set W. The properties of the molecule calculated in basis sets W and V virtually coincide : in basis set W , R ...
... basis set considered in this work ( basis set V ) gives the total energy of the molecule only 0.015 hartree higher than basis set W. The properties of the molecule calculated in basis sets W and V virtually coincide : in basis set W , R ...
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Synthesis and Properties of Zirconium Niobium and Tantalum Oxide Films | 1534 |
Polymorphism in Cobalt Metavanadate OctDes | 1540 |
PentafluoroantimonatesIII with Mixed Univalent Cations | 1547 |
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acid Akad analysis angles anion aqueous solutions basis set bond lengths calcd calcium calculations cation Chem chemical chloride cm-¹ cm¯¹ complexes composition compounds concentration coordination corresponding crown ether curves decrease determined electron energy English Translation Copyright enthalpy equation equilibrium ethanol ethylenediamine eutectic experimental extraction ferroelectric fluoride formation frequencies H₂O heating hydrogen bonds Inorg Inorganic Chemistry interaction ionic ions isomer kcal/mol Khim kJ/mol ligand magnesium melt metal mixture MNDO mol/l monoclinic Moscow Nauk SSSR Neorg nitrate obtained Original Russian Text oxides oxygen atoms perchlorate peritectic peritectic reaction plexes precipitate protons Publishing Russia range ratio region Russia Received Russian Academy Russian Text Copyright salts samples secondary crystallization sodium solid phase solu solubility solvent space group spectra spectrum stability structure studied synthesis Table temperature ternary thermal thermodynamic tin dioxide tion ture unit cell values vibrations X-ray diffraction