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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7707357     -130.1392649     0.3685292     0.0000000 130.1392649
cm-1   3628.8     2970.0     658.8      
eV -3531.241 0.450 -3530.791 -3541.269 0.368 -3540.901 10.028 0.082 10.110 0.000 3541.269
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).