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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1720257     -184.6450580     0.4730322     0.0000000 184.6450580
cm-1   1946.8     2398.8     -452.0      
eV -5011.576 0.241 -5011.334 -5024.448 0.297 -5024.150 12.872 -0.056 12.816 0.000 5024.448
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).