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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/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 -170.4104175     -170.7816288     0.3712113     0.0000000 170.7816288
cm-1   10355.2     10754.3     -399.1      
eV -4637.103 1.284 -4635.819 -4647.204 1.333 -4645.871 10.101 -0.049 10.052 0.000 4647.204
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).