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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     0.0000000 168.8204009
cm-1   10406.0     10994.5     -588.5      
eV -4584.412 1.290 -4583.122 -4593.837 1.363 -4592.474 9.424 -0.073 9.351 0.000 4593.837
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).