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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -182.9600198     -183.4209580     0.4609382     0.0000000 183.4209580
cm-1   1727.2     2138.3     -411.1      
eV -4978.595 0.214 -4978.381 -4991.138 0.265 -4990.873 12.543 -0.051 12.492 0.000 4991.138
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).