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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9507013     -130.3211662     0.3704649     0.0000000 130.3211662
cm-1   3077.1     3150.2     -73.1      
eV -3536.138 0.382 -3535.757 -3546.219 0.391 -3545.829 10.081 -0.009 10.072 0.000 3546.219
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).