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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4850526     -169.8301904     0.3451378     -169.4744664 0.3557240
cm-1   10304.7     10850.2     -545.5      
eV -4611.923 1.278 -4610.645 -4621.315 1.345 -4619.969 9.392 -0.068 9.324 -4611.635 9.680
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).