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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8075128     -130.1646295     0.3571167     0.0000000 130.1646295
cm-1   3196.5     3017.3     179.2      
eV -3532.242 0.396 -3531.846 -3541.960 0.374 -3541.586 9.718 0.022 9.740 0.000 3541.960
A scaling factor of 0.9253 was used for the vibrational zero-point energy (VZPE).