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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4605443     -169.8335973     0.3730530     0.0000000 169.8335973
cm-1   10505.8     10897.1     -391.3      
eV -4611.256 1.303 -4609.953 -4621.407 1.351 -4620.056 10.151 -0.049 10.103 0.000 4621.407
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).