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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0966166     -130.4639558     0.3673392     0.0000000 130.4639558
cm-1   2896.8     2891.7     5.1      
eV -3540.109 0.359 -3539.750 -3550.105 0.359 -3549.746 9.996 0.001 9.996 0.000 3550.105
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).