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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4243336     -169.8132205     0.3888869     0.0000000 169.8132205
cm-1   10517.3     10885.3     -368.0      
eV -4610.271 1.304 -4608.967 -4620.853 1.350 -4619.503 10.582 -0.046 10.537 0.000 4620.853
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).