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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4505562     -170.8315507     0.3809945     -170.4447682 0.3867825
cm-1   10382.8     10744.9     -362.2      
eV -4638.196 1.287 -4636.908 -4648.563 1.332 -4647.231 10.367 -0.045 10.322 -4638.038 10.525
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).