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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1020045     -130.4691504     0.3671460     0.0000000 130.4691504
cm-1   2875.3     2894.6     -19.4      
eV -3540.256 0.356 -3539.899 -3550.246 0.359 -3549.887 9.991 -0.002 9.988 0.000 3550.246
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).