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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0938886     -130.4564613     0.3625727     0.0000000 130.4564613
cm-1   2819.5     2807.3     12.2      
eV -3540.035 0.350 -3539.685 -3549.901 0.348 -3549.553 9.866 0.002 9.868 0.000 3549.901
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).