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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1711367     -184.6418316     0.4706949     0.0000000 184.6418316
cm-1   1952.7     2359.6     -406.9      
eV -5011.551 0.242 -5011.309 -5024.360 0.293 -5024.067 12.808 -0.050 12.758 0.000 5024.360
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).