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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0981981     -184.5661806     0.4679825     0.0000000 184.5661806
cm-1   1952.5     2362.8     -410.2      
eV -5009.567 0.242 -5009.325 -5022.301 0.293 -5022.008 12.734 -0.051 12.684 0.000 5022.301
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).