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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 -169.9113914     -170.3161069     0.4047155     0.0000000 170.3161069
cm-1   10636.6     10564.0     72.6      
eV -4623.524 1.319 -4622.205 -4634.537 1.310 -4633.227 11.013 0.009 11.022 0.000 4634.537
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).