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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0506932     -130.4266357     0.3759425     0.0000000 130.4266357
cm-1   2906.9     2970.1     -63.3      
eV -3538.859 0.360 -3538.499 -3549.089 0.368 -3548.721 10.230 -0.008 10.222 0.000 3549.089
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).