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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2=FULL/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9463112     -130.3174619     0.3711507     0.0000000 130.3174619
cm-1   4155.0     2905.3     1249.7      
eV -3536.019 0.515 -3535.504 -3546.118 0.360 -3545.758 10.100 0.155 10.254 0.000 3546.118
A scaling factor of 0.9427 was used for the vibrational zero-point energy (VZPE).