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Comprehensive ab initio calculations capable of predicting molecular properties with good precision were performed ... the geometrical parameter and vibrational fre- quencies were also calculated with extended basis sets 6-311G * , 6-31 ...
Comprehensive ab initio calculations capable of predicting molecular properties with good precision were performed ... the geometrical parameter and vibrational fre- quencies were also calculated with extended basis sets 6-311G * , 6-31 ...
Trang 1373
the calculated geometrical parameters as in the HF cal- culations . ... As usually , HF calculations failed miserably to match the experimental vibrational frequencies v ;, overesti- mating them by 70-100 cm - 1 , on average , and the ...
the calculated geometrical parameters as in the HF cal- culations . ... As usually , HF calculations failed miserably to match the experimental vibrational frequencies v ;, overesti- mating them by 70-100 cm - 1 , on average , and the ...
Trang 1566
We calculated the sensitivity factors k from the experimental data on complete isothermal evaporation for the ... the difference in the ionization cross sections of C60Fn = 42-46 molecules was ignored in the calculations .
We calculated the sensitivity factors k from the experimental data on complete isothermal evaporation for the ... the difference in the ionization cross sections of C60Fn = 42-46 molecules was ignored in the calculations .
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HighTemperature Superconductors | 1319 |
Synthesis and Properties of Mixed Oxides M5A0 5Zr1 5M0O46 M K | 1327 |
Variation of the Composition of Hydrous Metal Oxide Hydroxides | 1335 |
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