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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9529793     -130.3214889     0.3685096     0.0000000 130.3214889
cm-1   3057.0     3126.6     -69.7      
eV -3536.200 0.379 -3535.821 -3546.228 0.388 -3545.840 10.028 -0.009 10.019 0.000 3546.228
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).