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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.3102015     -169.6969868     0.3867853     0.0000000 169.6969868
cm-1   10568.6     10981.5     -412.9      
eV -4607.165 1.310 -4605.855 -4617.690 1.362 -4616.328 10.525 -0.051 10.474 0.000 4617.690
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).