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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9657573     -170.3785632     0.4128058     0.0000000 170.3785632
cm-1   10574.2     10513.4     60.8      
eV -4625.003 1.311 -4623.692 -4636.236 1.303 -4634.933 11.233 0.008 11.241 0.000 4636.236
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).