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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0114489     -130.3750929     0.3636441     0.0000000 130.3750929
cm-1   2847.5     2844.2     3.3      
eV -3537.791 0.353 -3537.438 -3547.687 0.353 -3547.334 9.895 0.000 9.896 0.000 3547.687
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).