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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2432480     -170.6244591     0.3812111     0.0000000 170.6244591
cm-1   10298.3     10714.2     -415.9      
eV -4632.554 1.277 -4631.278 -4642.928 1.328 -4641.599 10.373 -0.052 10.322 0.000 4642.928
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).