Thermodynamic relationships for S, , , and at using the CBS(Q5) values. Energies in kcal/mol.
Optimized CCSD(T) (except as noted) bond lengths (Å) and angles (deg) for .
Calculated CCSD(T) (except as noted) vibrational frequencies as a function of basis set.
Components for calculating the atomization energies in kcal/mol. .
Heats of formation (kcal/mol) at 0 and . The values in square brackets use Douglas-Kroll method for the scalar relativistic correction.
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