Fig. 1: Performance characteristics of various exchange-correlation functionals when calculating the hydrolysis and ammonolysis of N2O5 in the gas phase. | Nature Communications

Fig. 1: Performance characteristics of various exchange-correlation functionals when calculating the hydrolysis and ammonolysis of N2O5 in the gas phase.

From: Mechanistic insight into the competition between interfacial and bulk reactions in microdroplets through N2O5 ammonolysis and hydrolysis

Fig. 1

a Structures of the stationary points of the hydrolysis reaction of N2O5 with one water molecule (I and II), two water molecules (III), and one water and one ammonia molecule (IV). b Calculated energy barriers ΔEb for the hydrolysis reactions of N2O5 for all the functionals considered. c Structures of the stationary points of the ammonolysis reaction of N2O5 with one ammonia molecule (V and VI) and with one water and one ammonia molecule (VII). d Calculated ΔEb for the ammonolysis reaction of N2O5 for all the functionals considered. a, c The white and blue spheres represent H and N atoms, respectively. Red and gold spheres represent O atoms. b, d The dashed black horizontal line represents the benchmark at the CCSD(T)/aug-cc-pVTZ//PBE0/6-31 + G** level. The red and blue bars in (b, d) indicate GGA and hybrid functionals, respectively.

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