Компьютерное моделирование лекарственных препаратов

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., , .. , 19. 10 - 1 - 20. 11 21. 12 22. 13 23. 14 Number of electrons = 146 Number of Double Occupied Levels = 73 Charge on the System = 0 Total Orbitals = 133 Total Energy= -105132.5701438 (kcal/mol) Total Energy=-167.536069823 (a.u.) Binding Energy=-5201.3933428 (kcal/mol) Isolated Atomic Energy=-99931.1768010 (kcal/mol) Electronic Energy= -843595.5221606 (kcal/mol) Core-Core Interaction=738462.9520168 (kcal/mol) Heat of Formation=-57.1053428 (kcal/mol) Gradient=0.0815608 (kcal/mol/Ang) 24. 15 GAMESS HyperChem , , '. 25. 16 : - 1 - 26. ! . .. : , -. , , .. . ..

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