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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/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 -170.2446105     -170.6232396     0.3786291     0.0000000 170.6232396
cm-1   10292.1     10717.5     -425.4      
eV -4632.591 1.276 -4631.315 -4642.894 1.329 -4641.566 10.303 -0.053 10.250 0.000 4642.894
A scaling factor of 0.9897 was used for the vibrational zero-point energy (VZPE).