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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7837606     -130.1447580     0.3609974     0.0000000 130.1447580
cm-1   2856.9     2918.1     -61.2      
eV -3531.596 0.354 -3531.242 -3541.419 0.362 -3541.057 9.823 -0.008 9.816 0.000 3541.419
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).