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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

HSEh1PBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0157838     -184.4888516     0.4730678     0.0000000 184.4888516
cm-1   1960.3     2393.4     -433.1      
eV -5007.324 0.243 -5007.081 -5020.197 0.297 -5019.900 12.873 -0.054 12.819 0.000 5020.197
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).