Agreement with experimental

Figure 4-14. Predicted liquid-liquid equilibria for a typical type-II system shows good agreement with experimental data, using parameters estimated from binary data alone.

The second model is a quantum mechanical one where free electrons are contained in a box whose sides correspond to the surfaces of the metal. The wave functions for the standing waves inside the box yield permissible states essentially independent of the lattice type. The kinetic energy corresponding to the rejected states leads to the surface energy in fair agreement with experimental estimates [86, 87],... 

Alfrey assigned styrene an e value of-1.0, but this was revised to the present value, which gives better agreement with experimental reactivity ratios. 

Computer codes are used for the calculational procedures which provide highly detailed data, eg, the Ruby code (70). Rapid, short-form methods yielding very good first approximations, such as the Kamlet equations, are also available (71—74). Both modeling approaches show good agreement with experimental data obtained ia measures of performance. A comparison of calculated and experimental explosive detonation velocities is shown ia Table 5. 

The thiosulfate ion has tetrahedral symmetry and the six fundamental modes are both infrared and Raman active. The calculated frequencies (3) are in good agreement with experimental values (4). 

Flynn et al." applied a finite element based numerical model to solve the problem of a push-pull flow with cross-drafts and demonstrate that the results show good agreement with experimental data. They note, however, that the numerical method is time consuming and therefore computationally expensive. 

For fiber-reinforced composite materials, Tsai gives expressions for E, E2, v 2> 12 9 ° agreement with experimental data... 

Over the years, this concept was refined in several ways. A scale dependency was modeled by the introduction of scale-dependent quenching of combustion. The first stage of the process was simulated by quasi-laminar flame propagation. In addition, three-dimensional versions of the code were developed (Hjertager 1985 Bakke 1986 Bakke and Hjertager 1987). Satisfactory agreement with experimental data was obtained. 

In Section 6.3.3., a method is given for calculating overpressure and impulse, given energy and distance. This method produces results which are in reasonable agreement with experimental results from BASF studies. The procedure is presented in more detail by Baker et al. (1978b). 

Only the values computed by the hybrid functionals and MP2 are at all reasonable, and the B3PW91 value is in excellent agreement with experimental observations. Thi MP2 and B3LYP values are only modestly outside of the desired accuracy of 2 kcal-mol In Chapter 7, we will consider methods which were developed to consistently produce such very accurate thermochemical results. 

Similarly, the reaction of an electrophile will involve the HOMO of the reactant, i.e. the reaction should occm preferentially on the atom having the largest HOMO coefficient. The coefficients for fman shown in Figure 15.3 indicate that electrophilic substitution preferentially should occur at the 2-position, again in agreement with experimental results." ... 

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