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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8678052     -130.2311626     0.3633575     0.0000000 130.2311626
cm-1   2894.0     2958.7     -64.7      
eV -3533.883 0.359 -3533.524 -3543.770 0.367 -3543.403 9.887 -0.008 9.879 0.000 3543.770
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).