Structure of organic mercury molecules 14 and 15. The NESC/B3LYP geometries are given in the lower half of the figure.
Specification of relativistic basis sets used in this work.a
Bond lengths r e , bond dissociation energies D e (D0), and excitation energies T e of the X 1Σ+ ground state of thallium monohalogenides.a
NESC/CCSD, NESC/CCSD(T), and NESC/DFT descriptions of mercury molecules.a – Calculated BSSE corrections (not included) of HgF and HgCl are −0.40 and −0.53 kcal/mol, respectively.
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