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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

M06-2X/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 -170.3761810     -170.7664074     0.3902264     0.0000000 170.7664074
cm-1   10315.2     10680.3     -365.1      
eV -4636.172 1.279 -4634.893 -4646.790 1.324 -4645.466 10.619 -0.045 10.573 0.000 4646.790
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).