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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -27.4288954     -27.7688226     0.3399271     0.0000000 27.7688226
cm-1   10175.8     10862.4     -686.6      
eV -746.378 1.262 -745.117 -755.628 1.347 -754.281 9.250 -0.085 9.165 0.000 755.628
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).