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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0042814     -26.3784339     0.3741525     0.0000000 26.3784339
cm-1   3057.6     3140.4     -82.8      
eV -707.612 0.379 -707.233 -717.794 0.389 -717.404 10.181 -0.010 10.171 0.000 717.794
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).