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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.0975358     -184.5695670     0.4720312     0.0000000 184.5695670
cm-1   1961.1     2363.6     -402.5      
eV -5009.549 0.243 -5009.306 -5022.393 0.293 -5022.100 12.845 -0.050 12.795 0.000 5022.393
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).