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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9465715     -170.3570791     0.4105076     0.0000000 170.3570791
cm-1   10608.9     10537.3     71.6      
eV -4624.481 1.315 -4623.166 -4635.652 1.306 -4634.345 11.170 0.009 11.179 0.000 4635.652
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).