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Calculated Ionization Energy for for N2O (Nitrous oxide)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -183.0776070     -183.5402497     0.4626427     0.0000000 183.5402497
cm-1   1706.5     2094.7     -388.2      
eV -4981.795 0.212 -4981.583 -4994.384 0.260 -4994.124 12.589 -0.048 12.541 0.000 4994.384
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).