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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4837271     -169.8284642     0.3447371     -169.4730750 0.3553892
cm-1   10309.1     10851.5     -542.4      
eV -4611.887 1.278 -4610.609 -4621.268 1.345 -4619.922 9.381 -0.067 9.314 -4611.597 9.671
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).