Software
Calculation software:
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Elements
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Electron properties calculation (Search for critical points of electron density) of complex
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1-102 (H-No)
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ChemoSophia elastic model for complex
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1-102 (H-No)
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Integration over atomic basins in complex (no print of basins)
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1-102 (H-No)
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Integration over atomic basins in complex
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1-102 (H-No)
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Physicochemical properties for INORGANIC or ELEMENTORGANIC complex - enthalpy, entropy, Gibbs free energy
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1-39 (H-Y), except inert gases 2,10,18,36(He, Ne, Ar, Kr)
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Physicochemical properties for ORGANIC complex - enthalpy, entropy, Gibbs free energy, heat capacity (specific heat), bioconcentration factor
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Optimization software:
Local minimum search for complex
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Extended global minimum search for complex
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Local minimum search for LARGE complex
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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Hydrogens positions refinement
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organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)
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