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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/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 -170.0455122     -170.4329591     0.3874469     0.0000000 170.4329591
cm-1   10284.1     10660.4     -376.3      
eV -4627.174 1.275 -4625.899 -4637.717 1.322 -4636.395 10.543 -0.047 10.496 0.000 4637.717
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).