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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/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 -130.1052014     -130.4641237     0.3589223     0.0000000 130.4641237
cm-1   2815.8     2812.4     3.4      
eV -3540.343 0.349 -3539.993 -3550.109 0.349 -3549.761 9.767 0.000 9.767 0.000 3550.109
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).