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Dear all,
I'm doing lattice energy calculations on three cocrystal structures with two molecules in the asymmetric unit with TONTO included in CrystalExplorer. The three structures are identical except for an halogen atom substituted on one of the two molecules. After calculating the energies for all the structures I realized that there is a direct proportionality between the atomic number Z of the substituted halogen and the total lattice energy.
Having seen this curious dependency I wondered if any Basis Set Superposition Error (BSSE) effects were known within TONTO with B3LYP method and DGDZVP basis set and eventually how can they be corrected.
Thanks in advance for the replies.
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Dear all,
I'm doing lattice energy calculations on three cocrystal structures with two molecules in the asymmetric unit with TONTO included in CrystalExplorer. The three structures are identical except for an halogen atom substituted on one of the two molecules. After calculating the energies for all the structures I realized that there is a direct proportionality between the atomic number Z of the substituted halogen and the total lattice energy.
Having seen this curious dependency I wondered if any Basis Set Superposition Error (BSSE) effects were known within TONTO with B3LYP method and DGDZVP basis set and eventually how can they be corrected.
Thanks in advance for the replies.
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