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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9976926     -170.4104512     0.4127585     0.0000000 170.4104512
cm-1   10528.4     10549.6     -21.2      
eV -4625.872 1.305 -4624.567 -4637.104 1.308 -4635.796 11.232 -0.003 11.229 0.000 4637.104
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).