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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4639558     -129.8007223     0.3367665     0.0000000 129.8007223
cm-1   2852.2     3158.8     -306.7      
eV -3522.893 0.354 -3522.540 -3532.057 0.392 -3531.666 9.164 -0.038 9.126 0.000 3532.057
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).