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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.3522053     -169.6939225     0.3417173     0.0000000 169.6939225
cm-1   10286.9     10926.5     -639.6      
eV -4608.308 1.275 -4607.032 -4617.606 1.355 -4616.252 9.299 -0.079 9.219 0.000 4617.606
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).