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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4390961     -170.8176890     0.3785928     0.0000000 170.8176890
cm-1   10400.6     10756.6     -356.0      
eV -4637.884 1.290 -4636.594 -4648.186 1.334 -4646.852 10.302 -0.044 10.258 0.000 4648.186
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).