Abstract
The semiexperimental equilibrium molecular structure (rese) of the title compound is derived from the experimental rotational constants of the parent molecule and a number of isotopologues using a quantum-chemical force field. The quadratic and cubic force fields are calculated at the B2PLYP double hybrid functional with the correlation-consistent triple-ζ cc-pVTZ basis set. The rovibrational and electronic corrections necessary for transformation of ground-state rotational constants to equilibrium ones are calculated using anharmonic (cubic) force constants and rotational g tensor, respectively. The rese structure is used to benchmark the results of coupled-cluster computations (CCSD(T)).
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