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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2679588     -170.6527730     0.3848142     0.0000000 170.6527730
cm-1   10321.9     10698.8     -376.9      
eV -4633.227 1.280 -4631.947 -4643.698 1.326 -4642.372 10.471 -0.047 10.425 0.000 4643.698
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).