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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4891012     -169.8344045     0.3453033     0.0000000 169.8344045
cm-1   10274.0     10813.1     -539.1      
eV -4612.033 1.274 -4610.759 -4621.429 1.341 -4620.089 9.396 -0.067 9.329 0.000 4621.429
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).