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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.3641076     -169.7086610     0.3445534     0.0000000 169.7086610
cm-1   10187.7     10875.3     -687.5      
eV -4608.632 1.263 -4607.369 -4618.008 1.348 -4616.659 9.376 -0.085 9.291 0.000 4618.008
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).