Russian Journal of Inorganic Chemistry, Tập 49,Số phát hành 5-7British Library Lending Division with the cooperation of the Royal Society of Chemistry, 2004 |
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Trang 725
... calculated in the framework of the GIAO method [ 20 , 21 ] at the B3LYP / 6-31G * // B3LYP / 6- 31G * level . The polarization basis set 6-31G * , includ- ing more than 1200 contracted functions for L @ C84 ( T ) , turned out to be too ...
... calculated in the framework of the GIAO method [ 20 , 21 ] at the B3LYP / 6-31G * // B3LYP / 6- 31G * level . The polarization basis set 6-31G * , includ- ing more than 1200 contracted functions for L @ C84 ( T ) , turned out to be too ...
Trang 726
Table 1. Calculated and experimental frequencies of IR- and Raman - active normal modes of fullerene C60 and the carbon skeleton [ C20 ] in dodecahedrane C20H20 exp . [ 22 ] 6-31G ** [ 24 ] 736 1341 673 1110 1198 1361 Table 2. Calculated ...
Table 1. Calculated and experimental frequencies of IR- and Raman - active normal modes of fullerene C60 and the carbon skeleton [ C20 ] in dodecahedrane C20H20 exp . [ 22 ] 6-31G ** [ 24 ] 736 1341 673 1110 1198 1361 Table 2. Calculated ...
Trang 870
... calculated in the framework of the GIAO method [ 13 , 14 ] at the B3LYP / 6-31G * // B3LYP / 6-31G * level . The dissociation energies for tight endoclusters with the C60 carbon cage were also refined at the sec- ond - order Møller ...
... calculated in the framework of the GIAO method [ 13 , 14 ] at the B3LYP / 6-31G * // B3LYP / 6-31G * level . The dissociation energies for tight endoclusters with the C60 carbon cage were also refined at the sec- ond - order Møller ...
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Vol 49 No 5 | 661 |
Synthesis and Properties of Inorganic Compounds | 669 |
Synthesis and XRay Diffraction Characteristics of MMgDyMn2O6 M Li Na K | 674 |
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