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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4532228     -169.8399929     0.3867702     0.0000000 169.8399929
cm-1   10489.6     10898.0     -408.4      
eV -4611.057 1.301 -4609.756 -4621.581 1.351 -4620.230 10.525 -0.051 10.474 0.000 4621.581
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).