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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1054159     -130.4715366     0.3661208     0.0000000 130.4715366
cm-1   2866.1     2884.2     -18.1      
eV -3540.348 0.355 -3539.993 -3550.311 0.358 -3549.953 9.963 -0.002 9.960 0.000 3550.311
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).