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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 -129.9584114     -130.3265650     0.3681536     0.0000000 130.3265650
cm-1   2923.8     2972.6     -48.9      
eV -3536.348 0.363 -3535.986 -3546.366 0.369 -3545.998 10.018 -0.006 10.012 0.000 3546.366
A scaling factor of 0.9531 was used for the vibrational zero-point energy (VZPE).