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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0955874     -130.4681311     0.3725437     -130.0829059 0.3852252
cm-1   2884.0     2925.5     -41.5      
eV -3540.081 0.358 -3539.723 -3550.218 0.363 -3549.856 10.137 -0.005 10.132 -3539.736 10.483
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).