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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3115597     -129.6857519     0.3741922     0.0000000 129.6857519
cm-1   2725.9     2749.1     -23.2      
eV -3518.746 0.338 -3518.409 -3528.929 0.341 -3528.588 10.182 -0.003 10.179 0.000 3528.929
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).