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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4616389     -170.8429733     0.3813344     0.0000000 170.8429733
cm-1   10359.0     10760.4     -401.4      
eV -4638.497 1.284 -4637.213 -4648.874 1.334 -4647.540 10.377 -0.050 10.327 0.000 4648.874
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).