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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4458784     -169.7894056     0.3435272     0.0000000 169.7894056
cm-1   10286.2     10839.9     -553.8      
eV -4610.857 1.275 -4609.582 -4620.205 1.344 -4618.861 9.348 -0.069 9.279 0.000 4620.205
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).