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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9972062     -130.3676618     0.3704556     0.0000000 130.3676618
cm-1   2882.5     2928.9     -46.5      
eV -3537.404 0.357 -3537.046 -3547.484 0.363 -3547.121 10.081 -0.006 10.075 0.000 3547.484
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).