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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0259079     -130.3948095     0.3689016     0.0000000 130.3948095
cm-1   2898.5     2979.1     -80.6      
eV -3538.185 0.359 -3537.826 -3548.223 0.369 -3547.854 10.038 -0.010 10.028 0.000 3548.223
A scaling factor of 0.9618 was used for the vibrational zero-point energy (VZPE).