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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3752300     -170.7655390     0.3903090     0.0000000 170.7655390
cm-1   10360.8     10699.8     -339.0      
eV -4636.146 1.285 -4634.861 -4646.767 1.327 -4645.440 10.621 -0.042 10.579 0.000 4646.767
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).