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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.2802726     -168.6173887     0.3371160     0.0000000 168.6173887
cm-1   9714.3     10443.6     -729.3      
eV -4579.139 1.204 -4577.935 -4588.312 1.295 -4587.018 9.173 -0.090 9.083 0.000 4588.312
A scaling factor of 0.885 was used for the vibrational zero-point energy (VZPE).