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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.2756728     -168.6141960     0.3385232     0.0000000 168.6141960
cm-1   9751.4     10436.1     -684.8      
eV -4579.014 1.209 -4577.805 -4588.226 1.294 -4586.932 9.212 -0.085 9.127 0.000 4588.226
A scaling factor of 0.883 was used for the vibrational zero-point energy (VZPE).