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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4600327     -170.8402843     0.3802516     0.0000000 170.8402843
cm-1   10370.4     10761.4     -391.0      
eV -4638.453 1.286 -4637.168 -4648.801 1.334 -4647.466 10.347 -0.048 10.299 0.000 4648.801
A scaling factor of 0.997 was used for the vibrational zero-point energy (VZPE).