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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7744834     -130.1483495     0.3738661     0.0000000 130.1483495
cm-1   3655.6     3000.1     655.5      
eV -3531.343 0.453 -3530.890 -3541.517 0.372 -3541.145 10.173 0.081 10.255 0.000 3541.517
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).