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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.4740665     -168.8204009     0.3463344     -168.4632378 0.3571631
cm-1   10440.6     11031.1     -590.5      
eV -4584.412 1.294 -4583.118 -4593.837 1.368 -4592.469 9.424 -0.073 9.351 -4584.118 9.719
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).