Experimental and calculated

This subroutine also prints all the experimentally measured points, the estimated true values corresponding to each measured point, and the deviations between experimental and calculated points. Finally, root-mean-squared deviations are printed for the P-T-x-y measurements. 

The presented algorithm was applied to 4 proteins (lysozyme, ribonuclease A, ovomucid and bovine pancreatic trypsin inhibitor) containing 51 titratable residues with experimentally known pKaS [32, 33]. Fig. 2 shows the correlation between the experimental and calculated pKaS. The linear correlation coefficient is r = 0.952 the slope of the line is A = 1.028 and the intercept is B = -0.104. This shows that the overall agreement between the experimental and predicted pKaS is good. 

Normal modes of water. Experimental and (calculated) frequencies are shown. Theoretical frequencies "ed using a 6-310 basis set. 

A ll ide variety of thermodynamic properties can be calculated from compufer simulations a Comparison of experimental and calculated values for such properties is an important way in which the accuracy of the simulation and the underlying energy model can be quantified. Simulation methods also enable predictions to be made of the thermodynamic properties of V.stems for which there is no experimental data, or for which experimental data is difficult or impossible to obtain. Simulations can also provide structural information about the... 

Fig. 7.12 Experimental and calculated infrared spectra for liquid water. The black dots are the experimental values. The thick curve is the classical profile produced by the molecular dynamics simulation. The thin curve is obtained by applying quantum corrections. (Figure redrawn from Guilbt B 1991. A Molecular Dynamics Study of the Infrared Spectrum of Water. Journal of Chemical Physics 95 1543-1551.)...

After initial estimates of BE and SBE have been made, applieation to a larger set of test molecules suggests adjustments to bring about the smallest discrepancy between the experimental and calculated values of (or other selected... 

Because of these difficulties, special mechanisms were proposed for the 4-nitrations of 2,6-lutidine i-oxide and quinoline i-oxide, and for the nitration of the weakly basic anilines.However, recent remeasurements of the temperature coefficient of Hq, and use of the new values in the above calculations reconciles experimental and calculated activation parameters and so removes difficulties in the way of accepting the mechanisms of nitration as involving the very small equilibrium concentrations of the free bases. Despite this resolution of the difficulty some problems about these reactions do remain, especially when the very short life times of the molecules of unprotonated amines in nitration solutions are considered... 

Transalkylation is also catalyzed by acids, but requires more severe conditions than isomerization. As shown below, the methyl migration is intermolecular and ultimately produces a mixture of aromatic compounds ranging from benzene to hexamethylbenzene. The overall equiHbrium constants for all possible methylbenzenes have been deterrnined experimentally and calculated theoretically (Fig. 2 and Table 3). 

A wide variety of procedures have been developed to evaluate the performance of explosives. These include experimental methods as well as calculations based on available energy of the explosives and the reactions that take place on initiation. Both experimental and calculational procedures utilize electronic instmmentation and computer codes to provide estimates of performance in the laboratory and the field. 

Table 10 Experimental and Calculated Ni/N Methylation Product Ratios for the Reaction of 3-X,6-Y-Pyridazines with Methyl Iodide in Acetonitrile...

Table 19 Experimental and Calculated UV Spectral Data for Indazole...

Table 23 Experimental and Calculated Vertical Ionization Energies (eV) in Pyrazole...

Experimental and calculated (CNDO/S) vertical ionization energies have been measured for pyrazol-3-ine-5-thiones (108 R = H, Me). These compounds exhibit an intense low-energy band (7.55-7.60 eV) corresponding to the ionization of both a thiocarbonyl tt-electron and the sulfur n electron (78JA1275). 

Table 25 Experimental and Calculated Thermochemical Data of Pyrazole and Indazole (kJ mol )...

Compai ison with literature experimental and calculation data showed that the model proposed ensures the accurate behavior of the functional dependence of x-ray fluorescence intensity on the particle size. Its main advantage is the possibility to estimate the effect of particle size for polydispersive multicomponent substances. 

Table 2 Ethane Experimental and Calculated Pure Solvent Properties ...

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 2 Experimental and calculated background radiation production cross sections for (a) 360 g/cm plastic foil and (b) 200 fig/cm Al foil. ...

Fig. 4.55. Experimental and calculated (dashed line) RAIR-spectra for poly(methyl methacrylate) films 3270 + 100 nm, 362 30 nm, and 78 + 15 nm thick (a) p-polarized light incident at 60° (b) s-polarized light incident at 60°, after [4.266].

It is seen that there is a good correlation between experimental and calculated values. The scatter that does exist may be due to the dead volume of the column not being precisely independent of the solvent composition. The dead volume will depend, to a small extent, on the relative proportion of the different solvents adsorbed on the stationary phase surface, which will differ as the solvent composition changes. A constant value for the dead volume was assumed in the computer program that derived the equation. 

Knowing the experimental retention times, the previous equation allows the calculation of experimental concentration on the solid phase. Parameters of adsorption isotherms, can then be determined by fitting experimental and calculated concentrations. 

Correlation between experimental and calculated concentrations is obtained using a modified Langmuir adsorption isotherm with the following parameters ... 

Table I. Experimental and calculated lattice constants a (in A), elastic constants, bulk and shear moduli (in units of 10 ) for the M3X (X = Mn, Al, Ga, Ge, Si) intermetallic series. Also listed are values of the anisotropy factor A and Poisson s ratio V. The experimental data for a are from Ref. . The experimental data for B, the elastic constants, A and v are taken from Ref. . The theoretical values for NiaSi are from Ref.. Also listed in the table are values of the polycrystalline elastic quantities-shear moduli G, Yoimg moduli (in units of and the ratio The experimental data for these quantities are from Ref. ...

One of the possible mechanisms of the intensity decrease is related to the change in occupancy of the base and excited levels [374]. The magnitude of the contribution of the occupancy change in to the intensity variation was estimated in [373]. Table 57 presents experimental and calculated values of coefficient p. 

It is obvious that calculated values are systematically lower than the experimental data. Comparison of the experimental and calculated values of coefficient p shows that along with the changes in occupancy levels that appear at elevated temperatures, inter-particular interactions also make a significant contribution. Band intensity is generally defined as the derivative of the dipole moment with respect to the normal coordinate. It is, therefore, logical to assume that thermal extension and outer-sphere cation replacement have a similar influence on the potential of inter-ionic interactions, which, in turn, lead to the intensity changes. 

In this equation, AH is not known, but Eucken (as quoted by von Stackelberg48) suggested, AH = 0, and comparison of experimental and calculated heats of hydrate formation30 certainly supports a low value of AH. The variation of the composition of a gas hydrate along the three-phase line ice-hydrate-gas will therefore be small. (The variation along the three-phase line hydrate-aqueous liquid-gas is larger, cf. Section III.C.(l).)... 

Fig. 3. Schematic diagram for the variation with concentration of the partial molar heat of solution of the liquid noble metals into liquid tin, taken from reference 51. The numbers are the experimental and calculated AHt for the solutes, in cal/g atom, at the two concentrations of 0 and 0.02 mole fraction. Q-C labels the curves calculated by the quasichemical theory in first order B-W labels the curves calculated by the Bragg-Williams, or zeroth-order approximation, which assumes a random...

Fig. 7. Best-fit agreement between experimental and calculated ignition data for PBAA/AN composite propellant (P8). Key O, pure-oxidizer environment A, oxidizer-nitrogen environment at 55 psia total pressure.

Fig. 23. Experimental and calculated methyl-deuteron spectra of polycarbonate for different temperatures and different evolution times Tr For the definition of cf. Fig. 13. The width of the distribution of correlation times is 2.7 decades...

In the region of a very good correspondence has been found between experimental and calculated C,E curves and this has been taken to indicate that the electrical double-layer structure conforms to the GCSG theory. Comparison of the ChE curves for Hg/TMU and Fe/TMU shows that the dependence of Cf on E is less pronounced for an Fe electrode than for Hg/TMU, and the values of Cf for Fe are remarkably lower than for Hg. The same is the case for Fe/DMF, DMAA, MPF, and HMPA interfaces.732-736... 

Various pc electrode models have been tested.827 Using the independent diffuse layer electrode model74,262 the value of E n = -0.88 V (SCE) can be simulated for Cd + Pb alloys with 63% Pb if bulk and surface compositions coincide. However, large deviations of calculated and experimental C,E curves are observed at a 0. Better correspondence between experimental and calculated C,E curves was obtained with the common diffuse-layer electrode model,262 if the Pb percentage in the solid phase is taken as 20%. However, the calculated C, at a Ois noticeably lower than the experimental one. It has been concluded that Pb is the surface-active component in Cd + Pb alloys, but there are noticeable deviations from electrical double-layer models for composite electrodes.827... 

TABLE VI. COMPARISON OF EXPERIMENTAL AND CALCULATED DEGREES OF POLYMERIZATION... 

Figure 8. Comparison of experimental and calculated weight fraction distributions for Run 2 ((0) Exp (---------) Micro- D (---) Micro (---) Seg)...

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