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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0453208     -130.4081564     0.3628356     0.0000000 130.4081564
cm-1   3040.9     3074.6     -33.8      
eV -3538.713 0.377 -3538.336 -3548.586 0.381 -3548.205 9.873 -0.004 9.869 0.000 3548.586
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).