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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0837838     -184.5541403     0.4703564     0.0000000 184.5541403
cm-1   1978.1     2435.7     -457.6      
eV -5009.175 0.245 -5008.929 -5021.974 0.302 -5021.672 12.799 -0.057 12.742 0.000 5021.974
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).