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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1620050     -130.5352736     0.3732686     0.0000000 130.5352736
cm-1   2872.6     2947.3     -74.7      
eV -3541.888 0.356 -3541.532 -3552.045 0.365 -3551.680 10.157 -0.009 10.148 0.000 3552.045
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).