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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -184.1227126     -184.5948337     0.4721210     0.0000000 184.5948337
cm-1   1932.4     2385.3     -452.9      
eV -5010.234 0.240 -5009.994 -5023.081 0.296 -5022.785 12.847 -0.056 12.791 0.000 5023.081
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).