NESC/B3LYP infrared spectrum of UO2(NO3)2 ·2DMF in the gas phase.
Comparison of NESC/CCSD(T) and NESC/PBE0 dipole moments of diatomic molecules in the ground state with the corresponding experimental and other theoretical values.
Polarizabilities (Å3) at optimized geometries as obtained with NESC/MP2, NESC/PBE0, or non-relativistic (NR) calculations. Experimental values are given in parentheses for comparison.
Comparison of NESC geometries (distances in Å), vibrational frequencies (cm−1), and infrared intensities scaled by the degeneracies (km/mol) with the corresponding experimental values measured in the gas or the solid phase (the latter is indicated by solid).
Comparison of NESC/B3LYP frequencies of UO2(NO3)2 ·2 DMF (C2-symmetry) with experimental values. The infrared intensities of infrared active vibrational modes are given in the parentheses.
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