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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0379499     -184.5112766     0.4733267     0.0000000 184.5112766
cm-1   1855.7     2264.0     -408.3      
eV -5007.927 0.230 -5007.697 -5020.807 0.281 -5020.526 12.880 -0.051 12.829 0.000 5020.807
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).