Computation for gold and silver complexes of mixed composition with cyanide, rhodanide, and thiosulfate anions was carried out by PM6 semiempirical method. Heats of formation in a gas phase and aqueous medium and hydration energies were determined for 224 possible structure variations. For 15 most stable structures, thermodynamic parameters of interaction with AM-2B anionite were determined: adsorption energies, energetically favorable configurations, activation energies, potential energy surfaces, etc.