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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4163480     -169.8106824     0.3943344     0.0000000 169.8106824
cm-1   10372.5     10770.0     -397.4      
eV -4610.053 1.286 -4608.767 -4620.784 1.335 -4619.448 10.730 -0.049 10.681 0.000 4620.784
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).