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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0248948     -130.3911985     0.3663037     0.0000000 130.3911985
cm-1   2901.4     2973.8     -72.5      
eV -3538.157 0.360 -3537.798 -3548.125 0.369 -3547.756 9.968 -0.009 9.959 0.000 3548.125
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).