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A branch of chemistry using the results
of theoretical chemistry
Incorporated into efficient computer programs
Calculating structures and properties of molecules and solids

Computational chemistry

Applying programs to real chemical problems

Analyze

structure, constituent atomic expected positions,
energy and interaction energy,
charges, dipoles and higher multipole moments,
vibrational frequencies, reactivity or other spectroscopic quantities,
and cross sections for collision with other particles.

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Teksty umieszczone na naszej stronie są własnością wytwórni, wykonawców, osób mających do nich prawa.