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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7788840     -130.1396294     0.3607454     0.0000000 130.1396294
cm-1   2891.8     2933.9     -42.2      
eV -3531.463 0.359 -3531.104 -3541.279 0.364 -3540.916 9.816 -0.005 9.811 0.000 3541.279
A scaling factor of 0.9498 was used for the vibrational zero-point energy (VZPE).