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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4573231     -170.8450038     0.3876806     0.0000000 170.8450038
cm-1   10373.1     10733.8     -360.7      
eV -4638.380 1.286 -4637.094 -4648.929 1.331 -4647.598 10.549 -0.045 10.505 0.000 4648.929
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).