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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1103937     -184.5849683     0.4745746     0.0000000 184.5849683
cm-1   1921.4     2418.3     -496.9      
eV -5009.899 0.238 -5009.660 -5022.812 0.300 -5022.513 12.914 -0.062 12.852 0.000 5022.812
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).