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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/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 -130.1183250     -130.4804908     0.3621658     0.0000000 130.4804908
cm-1   2864.1     2895.8     -31.7      
eV -3540.700 0.355 -3540.345 -3550.555 0.359 -3550.196 9.855 -0.004 9.851 0.000 3550.555
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).