Computational protocol for the identification of candidates for radioastronomical detection and its application to the c3h3no family of isomers

HIGHLIGHTS

SUMMARY

Medium-sized species require accurate methodologies for predicting the correct relative stability among structural isomers, as the energy difference between them can be as small as a few kJ mol-1. For each isomer, the revDSD/junTZ level of theory was used to obtain the equilibrium molecular structure, the corresponding electronic energy, and the analytic harmonic force_field. The CBS + CV electronic energies augmented for hZPE were then employed for a new classification of the C3 H3 NO isomers, and only those in the 0-30 kJ mol-1 energy range were retained in the . . .

 



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