Toward accurate yet effective computations of rotational spectroscopy parameters for biomolecule building blocks

HIGHLIGHTS

• who: Vincenzo Barone and collaborators from the Scuola Normale Superiore, Piazza dei Cavalieri, Pisa, Italy University of Bologna, Via FSelmi, Bologna, Italy have published the paper: Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks, in the Journal: Molecules 2023, 28, 913. of /2023/
• what: While a complete characterization of flexible systems requires an elaborate multi-step strategy in this work the authors demonstrate that the accuracy obtained by quantum-chemical composite approaches in the prediction of rotational spectroscopy parameters can be approached by a model based on density functional theory . . .
  

   

  

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