A theoretical investigation of the structure of 2-nitropyridine- N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set
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HF, B3LYP, and MP2 wave functions in combination with Pople 6-31, 6-311 augmented with polarization functions on all atoms and Dunning double- and triple-zeta basis sets have been employed to investigate the structures and torsional potential function of the n... ...
