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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0726525     -130.4350974     0.3624449     0.0000000 130.4350974
cm-1   2906.6     2971.8     -65.2      
eV -3539.457 0.360 -3539.097 -3549.320 0.368 -3548.951 9.863 -0.008 9.855 0.000 3549.320
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).