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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -28.2233844     -28.6005918     0.3772074     0.0000000 28.6005918
cm-1   10368.6     10694.3     -325.7      
eV -767.997 1.286 -766.712 -778.262 1.326 -776.936 10.264 -0.040 10.224 0.000 778.262
A scaling factor of 0.9657 was used for the vibrational zero-point energy (VZPE).