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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/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 -170.0291019     -170.4419169     0.4128150     0.0000000 170.4419169
cm-1   10529.2     10572.0     -42.8      
eV -4626.727 1.305 -4625.422 -4637.960 1.311 -4636.650 11.233 -0.005 11.228 0.000 4637.960
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).