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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1633729     -184.6350646     0.4716918     0.0000000 184.6350646
cm-1   1930.5     2343.1     -412.6      
eV -5011.340 0.239 -5011.101 -5024.176 0.291 -5023.885 12.835 -0.051 12.784 0.000 5024.176
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).