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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2409145     -170.6259413     0.3850268     0.0000000 170.6259413
cm-1   10306.4     10690.3     -383.9      
eV -4632.491 1.278 -4631.213 -4642.968 1.325 -4641.643 10.477 -0.048 10.430 0.000 4642.968
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).