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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1991634     -184.6705971     0.4714337     0.0000000 184.6705971
cm-1   1948.7     2400.7     -452.0      
eV -5012.314 0.242 -5012.073 -5025.143 0.298 -5024.845 12.828 -0.056 12.772 0.000 5025.143
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).