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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9584106     -130.3265650     0.3681544     0.0000000 130.3265650
cm-1   2914.4     2963.9     -49.5      
eV -3536.348 0.361 -3535.987 -3546.366 0.367 -3545.999 10.018 -0.006 10.012 0.000 3546.366
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).