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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.1333788     -168.4638881     0.3305093     0.0000000 168.4638881
cm-1   9720.8     10436.4     -715.6      
eV -4575.142 1.205 -4573.937 -4584.136 1.294 -4582.842 8.994 -0.089 8.905 0.000 4584.136
A scaling factor of 0.9136 was used for the vibrational zero-point energy (VZPE).