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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8318725     -130.1970569     0.3651844     0.0000000 130.1970569
cm-1   3717.5     3023.6     693.9      
eV -3532.905 0.461 -3532.444 -3542.842 0.375 -3542.467 9.937 0.086 10.023 0.000 3542.842
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).