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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.5082267     -170.8974325     0.3892058     -170.5023163 0.3951162
cm-1   10366.3     10757.4     -391.1      
eV -4639.765 1.285 -4638.480 -4650.356 1.334 -4649.022 10.591 -0.048 10.542 -4639.604 10.752
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).