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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0346868     -130.4005516     0.3658648     0.0000000 130.4005516
cm-1   2934.8     2883.2     51.6      
eV -3538.424 0.364 -3538.060 -3548.379 0.357 -3548.022 9.956 0.006 9.962 0.000 3548.379
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).