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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0803847     -130.4544408     0.3740561     0.0000000 130.4544408
cm-1   3046.3     3179.9     -133.5      
eV -3539.667 0.378 -3539.290 -3549.846 0.394 -3549.452 10.179 -0.017 10.162 0.000 3549.846
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).