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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0854091     -130.4555491     0.3701401     0.0000000 130.4555491
cm-1   2901.2     2954.3     -53.1      
eV -3539.804 0.360 -3539.444 -3549.876 0.366 -3549.510 10.072 -0.007 10.065 0.000 3549.876
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).