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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.4257264     -25.7888471     0.3631207     0.0000000 25.7888471
cm-1   2947.9     3112.3     -164.4      
eV -691.869 0.365 -691.504 -701.750 0.386 -701.364 9.881 -0.020 9.861 0.000 701.750
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).