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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3691858     -170.7514758     0.3822900     0.0000000 170.7514758
cm-1   10330.4     10712.5     -382.1      
eV -4635.981 1.281 -4634.701 -4646.384 1.328 -4645.056 10.403 -0.047 10.355 0.000 4646.384
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).