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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4460157     -169.7858351     0.3398194     0.0000000 169.7858351
cm-1   10277.8     10828.4     -550.6      
eV -4610.861 1.274 -4609.586 -4620.108 1.343 -4618.765 9.247 -0.068 9.179 0.000 4620.108
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).