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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0051015     -130.3760304     0.3709290     0.0000000 130.3760304
cm-1   3083.7     3154.7     -71.0      
eV -3537.619 0.382 -3537.236 -3547.712 0.391 -3547.321 10.093 -0.009 10.085 0.000 3547.712
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).