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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.2021908     -184.6688399     0.4666491     0.0000000 184.6688399
cm-1   1910.7     2347.2     -436.5      
eV -5012.397 0.237 -5012.160 -5025.095 0.291 -5024.804 12.698 -0.054 12.644 0.000 5025.095
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).