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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0097530     -130.3764151     0.3666621     0.0000000 130.3764151
cm-1   2916.8     2979.0     -62.2      
eV -3537.745 0.362 -3537.384 -3547.723 0.369 -3547.353 9.977 -0.008 9.970 0.000 3547.723
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).