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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3760751     -128.6991081     0.3230330     0.0000000 128.6991081
cm-1   2888.8     3236.9     -348.1      
eV -3493.291 0.358 -3492.932 -3502.081 0.401 -3501.680 8.790 -0.043 8.747 0.000 3502.081
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).