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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.6870039     -129.0382903     0.3512864     0.0000000 129.0382903
cm-1   2464.9     2945.8     -480.9      
eV -3501.751 0.306 -3501.446 -3511.310 0.365 -3510.945 9.559 -0.060 9.499 0.000 3511.310
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).