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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0076310     -26.3845780     0.3769471     0.0000000 26.3845780
cm-1   2871.9     2947.7     -75.7      
eV -707.704 0.356 -707.348 -717.961 0.365 -717.595 10.257 -0.009 10.248 0.000 717.961
A scaling factor of 0.9694 was used for the vibrational zero-point energy (VZPE).