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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -183.9960470     -184.4657707     0.4697238     0.0000000 184.4657707
cm-1   1964.6     2413.3     -448.8      
eV -5006.787 0.244 -5006.543 -5019.569 0.299 -5019.270 12.782 -0.056 12.726 0.000 5019.569
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).