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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0961181     -130.4703457     0.3742276     0.0000000 130.4703457
cm-1   2886.2     3024.4     -138.2      
eV -3540.095 0.358 -3539.738 -3550.279 0.375 -3549.904 10.183 -0.017 10.166 0.000 3550.279
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).