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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4549834     -170.8362444     0.3812610     0.0000000 170.8362444
cm-1   10350.7     10727.6     -377.0      
eV -4638.316 1.283 -4637.033 -4648.691 1.330 -4647.361 10.375 -0.047 10.328 0.000 4648.691
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).