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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9335879     -170.3400940     0.4065061     0.0000000 170.3400940
cm-1   10592.8     10523.8     69.0      
eV -4624.128 1.313 -4622.815 -4635.190 1.305 -4633.885 11.062 0.009 11.070 0.000 4635.190
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).