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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3691858     -170.7586457     0.3894599     0.0000000 170.7586457
cm-1   10390.3     10705.9     -315.6      
eV -4635.981 1.288 -4634.693 -4646.579 1.327 -4645.252 10.598 -0.039 10.559 0.000 4646.579
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).