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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9912735     -130.3551159     0.3638424     0.0000000 130.3551159
cm-1   2871.2     2896.1     -24.9      
eV -3537.242 0.356 -3536.886 -3547.143 0.359 -3546.784 9.901 -0.003 9.898 0.000 3547.143
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).