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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/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 -129.4912298     -129.8394140     0.3481843     0.0000000 129.8394140
cm-1   2986.9     3170.4     -183.5      
eV -3523.636 0.370 -3523.265 -3533.110 0.393 -3532.717 9.475 -0.023 9.452 0.000 3533.110
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).