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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3437130     -170.7460750     0.4023620     0.0000000 170.7460750
cm-1   10735.6     11150.4     -414.8      
eV -4635.288 1.331 -4633.957 -4646.237 1.382 -4644.855 10.949 -0.051 10.897 0.000 4646.237
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).