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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.2742581     -184.7416564     0.4673983     0.0000000 184.7416564
cm-1   1922.4     2366.8     -444.4      
eV -5014.358 0.238 -5014.119 -5027.076 0.293 -5026.783 12.719 -0.055 12.663 0.000 5027.076
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).