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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9100840     -130.2798378     0.3697538     0.0000000 130.2798378
cm-1   2891.9     2981.5     -89.6      
eV -3535.033 0.359 -3534.675 -3545.095 0.370 -3544.725 10.062 -0.011 10.050 0.000 3545.095
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).