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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2344104     -170.6127470     0.3783366     0.0000000 170.6127470
cm-1   10326.0     10709.9     -383.9      
eV -4632.314 1.280 -4631.034 -4642.609 1.328 -4641.281 10.295 -0.048 10.247 0.000 4642.609
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).