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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4864264     -170.8743846     0.3879582     0.0000000 170.8743846
cm-1   10400.6     10756.8     -356.1      
eV -4639.172 1.290 -4637.882 -4649.728 1.334 -4648.395 10.557 -0.044 10.513 0.000 4649.728
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).