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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7471737     -130.1075502     0.3603766     0.0000000 130.1075502
cm-1   3070.8     2973.8     96.9      
eV -3530.600 0.381 -3530.219 -3540.406 0.369 -3540.038 9.806 0.012 9.818 0.000 3540.406
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).