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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3523879     -129.7130707     0.3606828     0.0000000 129.7130707
cm-1   2588.8     2530.5     58.3      
eV -3519.857 0.321 -3519.537 -3529.672 0.314 -3529.358 9.815 0.007 9.822 0.000 3529.672
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).