By carrying out a DFT calculation with LANL2DZ basis set for a mixed-ligand complex of Cd, the results showed a bond length of 4.3 A for Cd-O coordination bond. Is that possible for a coordination bond to be about 4.3 A??
Bartosz Trzaskowski
Seems to long. Either there's really no (very weak) interaction, or your method/basis set can't describe it properly. Start again with a geometry where Cd is close to O but switch to a different ECP basis set for Cd, or better switch to an all-electron basis set for Cd (the calculations will take 2-3 times longer though).
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Abanoub Mosaad Abdallah
Prof. Dr. Bartosz Trzaskowski, Thank you very much for your answer.
May you recommend a suitable level of theory that can carry out the calculation more efficiently for my example.
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