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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8422128     -130.2068174     0.3646046     0.0000000 130.2068174
cm-1   4131.0     2893.2     1237.8      
eV -3533.186 0.512 -3532.674 -3543.108 0.359 -3542.749 9.921 0.153 10.075 0.000 3543.108
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).