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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1976152     -184.6680909     0.4704756     0.0000000 184.6680909
cm-1   1949.2     2407.6     -458.4      
eV -5012.272 0.242 -5012.030 -5025.074 0.299 -5024.776 12.802 -0.057 12.745 0.000 5025.074
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).