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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3265843     -170.7123574     0.3857731     0.0000000 170.7123574
cm-1   10406.9     10792.3     -385.4      
eV -4634.822 1.290 -4633.532 -4645.319 1.338 -4643.981 10.497 -0.048 10.450 0.000 4645.319
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).