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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4084047     -170.7977011     0.3892964     0.0000000 170.7977011
cm-1   10366.1     10733.2     -367.1      
eV -4637.049 1.285 -4635.763 -4647.642 1.331 -4646.311 10.593 -0.046 10.548 0.000 4647.642
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).