Experimental and calculated results

Rgure 3 Experimental and calculated results (a) for epitaxial Cu on Ni (001). The solid lines represent experimental data at the Cu coverage indicated and the dashed lines represent single-scattering cluster calculations assuming a plane wave final state for the Cu IMM Auger electron A schematic representation lb) of the Ni (010) plane with 1-5 monolayers of Cu on top. The arrows indicate directions in which forward scattering events should produce diffraction peaks in (a). 

Figure 5.89 Experimental and calculated results for dryout power in a 37-rod bundle. (From Whal-ley, 1976. Reprinted with permission of UK AERE, Harwell, Kent, UK.)... 

The first two terms arise from induced dipole and the last term from permanent dipole orientation, respectively. In figure 2 we present the experimental and calculated results for mS of the a,w—dibromoalkanes, (16,19,20) and we find that the agreement is good. 

The random A1 siting method of reference (7) was used to compute 29Si NMR intensities for comparison with experimental results reported in reference (2). The results in Table II show clearly some discrepancy between the experimental and calculated results. The variance a2 ranges from 35 to 329. The discrepancy is greatest at higher Si/Al ratios where the experimental distribution is much sharper than is expected of the maximum probability distribution of silicon and aluminum atoms. These results imply some ordering of the aluminum atoms in the lattice. 

The experimental and calculated results for this binary system at 250°C are presented in Figure 5. 

The interpretation of the experimental results presented in Figure 4.69 was extended to include inhibition of the enzyme G6PDH by NADPH with i.NADPH = 0.027 mM. A comparison between experimental and calculated results is shown in Figure 4.70. In this case better agreement is achieved when lower values of Ki oee are employed, the values being in the range obtained in experiments carried out in a fed-batch reactor (0.15 to 1 mM). 

Very good agreement was observed between the experimental and calculated results of mass transfer coefficient for proteins in RMs using Eqs. (11) and (12). 

Nevertheless, the calculation of is an important issue. In experiment, it is considered as an empirical parameter fitted to experimental data so that the corresponding Heisenberg Hamiltonian describes the experimentally observed magnetic behavior (100,101). Although it would be more desirable from a quantum chemical point of view to directly calculate experimentally accessible properties, e.g., the magnetic susceptibility (102), the quantum chemical calculation of Ky provides a means to compare experimental and calculated results—though in a somewhat indirect fashion. 

Although the experimental data are only approximate and although theoretical directions of the transition moment have also a limited significance, we shall briefly compare the experimental and calculated results. 

It is to be emphasized that, in the absence of elements of symmetry, as is the case for carbohydrates, determination of the molecular structure should be based on both the experimental, vibrational spectra and the calculated frequencies. In order to minimize the differences between experimental and calculated results, the structure factors utilized in the calculation should take into account the previous conformational studies. The peculiarities of carbohydrate structures, such as anomeric and exo-anomeric effects, are revealed by bond shortening and torsion-angle modifications. These modifications are accompanied by a change in the vibrational-energy level, and hence, by the corresponding information in their infrared or Raman spectra. 

The surface core level shift is defined as the shift in the core level binding energy for a surface atom relative to that of a bulk atom. Different theoretical approaches have been used to calculate surface shifts5,9 and for metals it has recently been shown21 that both initial- and final-state effects have to be included in ab initio calculations to obtain consistent agreement between experimental and calculated results. The basic assumption in this theoretical approach is that the final state is completely screened so the... 

Analysis of the BPA-PC resulting structure was in very good agreement with the experimental and calculated results obtained on DPP and DPC. In the latter case, it is found that there is no tram to cis or cis to trans conversions in the glassy state, the tram, tram conformation being more favoured than the trans, cis (or cis, tram) one. 

That t]1-superoxide can be easily discerned from rj2-peroxide, together with the agreement between experimental and calculated results, illustrates the power of the DFT calculations. Significant differences in the magnitudes of the 180 EIEs can be predicted on the basis of the metal-ligand interactions. As mentioned above, this interaction reflects the electronegativity of the metal ion and its electron density due to the coordinated ligands. 

Based on the optimized structure, the harmonic vibrational frequencies of Nf have been calculated at the CCSD(T)/6-311+G(2d) level, and these results are listed in Table 5.8.4, along with the experimental data. Comparing the experimental and calculated results, we can see that there is fairly good agreement between them, bearing in mind that the calculations are done on individual cations and experimental data are measured in the solid state. Such an agreement lends credence to the structure optimized by theoretical methods. 

A summary of both experimental and calculated results for aniline clusters studied to date is given in Table 5-2. 

Fig. II Selected experimental and calculated results for the temperature dependence of the optical rotation at 365 nm. Top-. Fenchone. Center a-Pinene. Bottom Camphene. Data to prepare the plots were taken from [125] (experimental data were from Wiberg et al., J. Phys. Chem. A (2005), 109 3405)...

Compeurison of experimental and calculated results (1) consideration on model pareuneters ... 

Comparison of the experimental and calculated results shows that mixed-fuel operation yielded CO emissions approaching the kinetic esti-... 

Model was tested by varying the system parameters. Good agreement between experimental and calculated results. 

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