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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.5026342     -129.8402901     0.3376558     -129.4928320 0.3474581
cm-1   2852.6     3167.2     -314.6      
eV -3523.946 0.354 -3523.592 -3533.134 0.393 -3532.741 9.188 -0.039 9.149 -3523.679 9.455
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).