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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

HSEh1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0128053     -184.4823356     0.4695303     0.0000000 184.4823356
cm-1   1965.3     2413.8     -448.5      
eV -5007.243 0.244 -5006.999 -5020.020 0.299 -5019.720 12.777 -0.056 12.721 0.000 5020.020
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).