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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3535617     -129.7254452     0.3718835     0.0000000 129.7254452
cm-1   2672.6     2674.5     -1.9      
eV -3519.889 0.331 -3519.558 -3530.009 0.332 -3529.677 10.119 -0.000 10.119 0.000 3530.009
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).