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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4394288     -169.8291322     0.3897034     0.0000000 169.8291322
cm-1   10442.2     10870.3     -428.1      
eV -4610.681 1.295 -4609.387 -4621.286 1.348 -4619.938 10.604 -0.053 10.551 0.000 4621.286
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).