Computer program, thermochemistry

Cox, J. D. and Pilcher, G. Thermochemistry of Organic and Organo-metallic Compounds, Academic Press, London 1970 Huff, V. N Gordon, S. and Morell, V. . General method and thermodynamic Tables for Computational of Equilibrium Composition and Temperature of Chemical Reactions, NASA Report 1073 (1973) Gordon, S. and Bride, B. J. Computer Program for Calculation of Complex Chemical Equilibrium Compositions, Rocket Performance, Incident and Reflected Shocks and Chapman-Jouguet Detonations, NASA Report SP-273 (1971)... 

CSIRO Thermochemistry System [42], Others, like STABCAL, have appeared in scientific literature references [43], Nevertheless, possibly the more powerful computational set of programs available to construct PZD is the suite MEDUSA [44] that uses algorithms of the computational program SOLG AS WATER [10]. 

Used FactSage 5.1 Program for Computational Thermochemistry to determine the performance parameters for the autothermal reformation of NH3 gas to hydrogen. 

In Section 3, the performance of the software implementation of PS electronic methods, the PS-GVB suite of ab initio electronic structure programs, is discussed. Three issues are addressed numerical precision of the calculations as compared to conventional analytical basis set methods, computational efficiency as a function of system size for the various electronic structure methods in the program, and effectiveness in addressing real chemical problems. For the last of these, we focus on conformational energy differences, calculation of which we have been intensively studying over the past several years, and thermochemistry which we have just begun to study with GVB-MP2. 

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