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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2673877     -170.6505590     0.3831713     0.0000000 170.6505590
cm-1   10335.5     10650.1     -314.6      
eV -4633.211 1.281 -4631.930 -4643.638 1.320 -4642.317 10.427 -0.039 10.388 0.000 4643.638
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).