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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0555956     -130.4270756     0.3714800     0.0000000 130.4270756
cm-1   3083.2     3131.9     -48.7      
eV -3538.993 0.382 -3538.610 -3549.101 0.388 -3548.713 10.108 -0.006 10.102 0.000 3549.101
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).