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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -28.1809569     -28.5648103     0.3838534     0.0000000 28.5648103
cm-1   10338.4     10721.0     -382.5      
eV -766.843 1.282 -765.561 -777.288 1.329 -775.959 10.445 -0.047 10.398 0.000 777.288
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).