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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/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 -129.9641222     -130.3368734     0.3727512     0.0000000 130.3368734
cm-1   2918.4     2992.3     -73.9      
eV -3536.504 0.362 -3536.142 -3546.647 0.371 -3546.276 10.143 -0.009 10.134 0.000 3546.647
A scaling factor of 0.9553 was used for the vibrational zero-point energy (VZPE).