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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4472901     -129.7891058     0.3418158     0.0000000 129.7891058
cm-1   2814.8     3164.5     -349.7      
eV -3522.440 0.349 -3522.091 -3531.741 0.392 -3531.349 9.301 -0.043 9.258 0.000 3531.741
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).