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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4006740     -170.7711376     0.3704636     0.0000000 170.7711376
cm-1   10385.7     10746.1     -360.5      
eV -4636.838 1.288 -4635.550 -4646.919 1.332 -4645.587 10.081 -0.045 10.036 0.000 4646.919
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).