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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/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 -130.0441541     -130.4224799     0.3783258     0.0000000 130.4224799
cm-1   2913.1     3035.2     -122.1      
eV -3538.681 0.361 -3538.320 -3548.976 0.376 -3548.600 10.295 -0.015 10.280 0.000 3548.976
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).