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In fact, the calculations predicted the absurd result that, at any temperature, the spectral intensity increases without limit as a function of frequency.
But in May, the firm lost $1.1 billion, even though the firm's risk calculations predicted the maximum possible loss would be $350m.
DFT calculations predicted the binding energy value for hydrogen storage in this system is suitable at low-temperature condition.
In agreement with the X-ray structure, the DFT calculations predicted the S---O intramolecular distances to be 2.794 Å (exp. 2.799 2.804 Å).
The NBO calculations predicted the energies of the σ* C-S) NBO are 0.209–0.235 A.U. the ICT interaction energies due to the LP (2) O → σ* C-SC12) LP (2) O4 → σ*(S2–C12) are calculated to be 1.32 Kcal/mol iNBOcareng the weak S---O interactions.
At last, we also demonstrated that the dispersions have barely influence on the frequency-dependent first hyperpolarizabilities (βtot at the low-frequency region ω (0.000 0.030 a.u .. Thus, these theoretical calculations predicted the possible role of the studied systems as effective photoswitchable second-order NLO materials.
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Elaborate computer calculations predict the ionization structure of gas ionized by a hot star whose temperature is determined by its spectrum.
Calculations predict the structures of the partially premixed centerbody flames for various equivalence ratios reasonably well.
The finite element calculations predict the compressive stiffness of filled cell composites.
The experiment is an "excellent achievement," says chemist Gernot Frenking of the University of Marburg in Germany, one of the theorists who made calculations predicting the existence of argon compounds.
The calculations predict the same activity trend observed in the experimental IC50 values for the non-covalent inhibitors, 2,4-DNPS, MD, and 4-NBT in PfTrxR (Table 3).
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