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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8682838     -130.2310825     0.3627987     0.0000000 130.2310825
cm-1   2886.9     2899.2     -12.3      
eV -3533.896 0.358 -3533.538 -3543.768 0.359 -3543.409 9.872 -0.002 9.871 0.000 3543.768
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).