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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.6693056     -170.0838250     0.4145194     0.0000000 170.0838250
cm-1   10878.1     10514.6     363.5      
eV -4616.937 1.349 -4615.588 -4628.216 1.304 -4626.913 11.280 0.045 11.325 0.000 4628.216
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).