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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0450656     -130.4165018     0.3714361     0.0000000 130.4165018
cm-1   2909.6     2944.3     -34.6      
eV -3538.706 0.361 -3538.345 -3548.813 0.365 -3548.448 10.107 -0.004 10.103 0.000 3548.813
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).