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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1199988     -130.4894889     0.3694901     0.0000000 130.4894889
cm-1   3050.0     3127.1     -77.1      
eV -3540.745 0.378 -3540.367 -3550.800 0.388 -3550.412 10.054 -0.010 10.045 0.000 3550.800
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).