Computer Tabulating

Weaving machines were first "programmed" by punched-card systems (the Jacquard49 process, 1801). The compilation of census data on 80-column punched Hollerith50 cards became possible in 1886, and speed up the 1890 US census. Assorted card-punches, card-readers, and card-sorters were later commercialized by the Computing Tabulating Recording Company (formed... 

From the start in 1914, when Thomas Watson Sr. became sales manager of the Computer Tabulating Company, which had been formed in 1911 (renamed International Business Machines in 1924), IBM dominated the world s information processing industry, first in punched-card tabulators and then in computers. By following the same virtuous strategy as did Sony, it created barriers to entry that shaped the industry s paths of learning in information technology. 

Collect data—fill in preprinted forms keypunch data into computer proof all original and computer-tabulated data. 

The electron distribution, p(r), has been computed by quantum mechanics for all neutral atoms and many ions and the values off(Q), as well as coefficients for a useful empirical approximation, are tabulated in the International Tables for Crystallography vol C [2]. In general,is a maximum equal to the nuclear charge, Z, lor Q = 0 and decreases monotonically with increasing Q. 

Var y the size of the increment in a in program statement 10. Tabulate the increment size, the computed result for a , and the calculated Wien constant. Comment on the relationship among the quantities tabulated. 

For many projects, a basis set cannot be chosen based purely on the general rules of thumb listed above. There are a number of places to obtain a much more quantitative comparison of basis sets. The paper in which a basis set is published often contains the results of test calculations that give an indication of the accuracy of results. Several books, listed in the references below, contain extensive tabulations of results for various methods and basis sets. Every year, a bibliography of all computational chemistry papers published in the previous... 

One issue of the Journal of Molecular Structure each year contains a tabulation referencing all theoretical computations published the previous year. More recent years of this compilation are available online at http //qcldb.ims.ac.jp/... 

Organic molecule calculations can be done routinely to good accuracy on workstation-class hardware. It is advisable to examine tabulations of results in order to choose a method with acceptable accuracy and computational time for the property of interest. The trend toward having microcomputer versions of computational chemistry codes is making calculations on small organic molecules even more readily accessible. 

In practice it is stiU necessary to read the diameter of the Brinell impressions with a caUbrated microscope however, the computations to derive the Brinell hardness number are uimecessary for standard loads and indentors. Table 1 of ASTM ElO (2) contains the tabulated relation between indentation diameter and hardness number. 

The standard Gibbs-energy change of reaction AG° is used in the calculation of equilibrium compositions. The standard heat of reaclion AH° is used in the calculation of the heat effects of chemical reaction, and the standard heat-capacity change of reaction is used for extrapolating AH° and AG° with T. Numerical values for AH° and AG° are computed from tabulated formation data, and AC° is determined from empirical expressions for the T dependence of the C° (see, e.g., Eq. [4-142]). 

Let us suppose that 100 is invested at a nominal interest rate of 5 percent. We then compute the future worth of the investment after 2 years and also compute the effective annual interest rate for the following lands of interest (I) simple, (2) annual compound, (3) monthly compound, (4) daily compound, and (5) continuous compound. The following tabulation shows the results of the calculations, along with the appropriate equation to be used ... 

SE values shown in tliis table for welded pipe include the joint quality factor E, for the longitudinal weld as required by Fig. 10-164 and, when applicable, the structural-grade quality factor Es of 0.92. For some code computations, particularly with regard to expansion, dexibility, structural attachments, supports, and restraints, the longihidinal-joint quality factor E, need not be considered. To determine the allowable stress S for use in code computations not ntdizing the joint quality factor E, divide the value SF shown in tliis table by the longitudinal-joint quality factor E, tabulated in Fig. 10-164. 

Convergence was achieved in 3 iterations. Converged values of temperatures, total flows, and component flow rates are tabulated in Table 13-14. Computed reboiler duty is 1,295,000 W (4,421,000 Btu/h). Computed temperature, total vapor flow, and component flow profiles, shown in Fig. 13-54, are not of the shapes that might be expected. Vapor and liquid flow rates for nC4 change dramatically from stage to stage. 

Values of enthalpy constants for approximate equations are not tabulated here but are also computed for each stage based on the initial temperature distribution. 

Consider Example 25.1 for 7200 kVAr units arranged in a single star and 14 400 kVAr units arranged in a double star. The computation of overvoltages and fault currents in the event of failure of a single unit in the two configurations is in a tabulated form as follows ... 

Published analyses of cascade cycles by means of energy balances under conditions comparable to those used in analyzing expander cycles are very scarce. Longwell and Kruse tabulated computer-calculated compressor and expander powers for a C3Hg-C2Fl4-CF[4 cascade. For a feed of 1,566 Ib-moles/hr at 515 psia and 60°F, 490 lb-moles of LNG and two gaseous products were produced. 

Whether AH for a projected reaction is based on bond-energy data, tabulated thermochemical data, or MO computations, there remain some fundamental problems which prevent reaching a final conclusion about a reaction s feasibility. In the first place, most reactions of interest occur in solution, and the enthalpy, entropy, and fiee energy associated with any reaction depend strongly on the solvent medium. There is only a limited amount of tabulated thermochemical data that are directly suitable for treatment of reactions in organic solvents. Thermodynamic data usually pertain to the pure compound. MO calculations usually refer to the isolated (gas phase) molecule. Estimates of solvation effects must be made in order to apply either experimental or computational data to reactions occurring in solution. 

In performing computations, values should be tabulated as quantities of Q /M and log(3.7D/K,.). If the difference in the two values is large, then a new guess of the diameter D is needed, or the value of the iteration increment must be changed. 

For two- and three-layered cross-ply and angle-ply laminates of E-glass-epoxy, Tsai [4-10] tabulates all the stiffnesses, inverse stiffnesses, thermal forces and moments, etc. Results are obtained for various cross-ply ratios and lamination angles, as appropriate, from a short computer program that could be used for other materials. 

Table 4 Tight-binding vacancy formation energies compared to first-principles calculations and experiment. Energies were computed using a 108 atom supercell. The experimental column shows a range of energies if several experiments have been tabulated. Otherwise the estimated error in the experiment is given.

PETN density favors Mader s detonation product computations since, as shown above, Mader calculates that the amount of free carbon decreases with a decrease in PETN packing density The product compns measured by Ornellas (Table 8) and the Mader CJ compositions differ appreciably. The Q s are, however, very similar. The agreement between calorimeter and computed Q s is certainly unexpected in view of the different product compns. Nevertheless, as stated in Vol 7, H38—39, there is rather good agreement between calorimeter Q s for confined samples and the CJ Q s computed by Mader (Ref 40) for expls that are not too deficient in oxygen. The following tabulation illustrates this ... 

As was the case with lanthanide crystal spectra (25), we found that a systematic analysis could be developed by examining differences, AP, between experimentally-established actinide parameter values and those computed using Hartree-Fock methods with the inclusion of relativistic corrections (24), as illustrated in Table IV for An3+. Crystal-field effects were approximated based on selected published results. By forming tabulations similar to Table IV for 2+, 4+, 5+ and 6+ spectra, to the extent that any experimental data were available to test the predictions, we found that the AP-values for Pu3+ provided a good starting point for approximating the structure of plutonium spectra in other valence states. However,... 

The pilot plant stage Is vital in the scale-up of any new resin process, and in this paper we discuss the design philosophy of pilot plants and then describe two fully Instrumented and computer data logged reactors. Some indication is given of the use of the extracted data for both modelling and scale up. Both controlled and data logged parameters are tabulated and an example of data extraction for heat balance is illustrated. 

Nuclide masses are ordinarily tabulated using units of grams per mole. Therefore, to compute HE, it is useful to rewrite Equation with energy in units of kilojoules per mole and the change in mass in grams per mole ... 

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