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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4036514     -170.7905412     0.3868898     0.0000000 170.7905412
cm-1   10317.6     10698.6     -380.9      
eV -4636.919 1.279 -4635.640 -4647.447 1.326 -4646.121 10.528 -0.047 10.481 0.000 4647.447
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).