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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYPultrafine/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.5082241     -170.8974295     0.3892054     0.0000000 170.8974295
cm-1   10365.0     10755.5     -390.5      
eV -4639.765 1.285 -4638.480 -4650.356 1.334 -4649.022 10.591 -0.048 10.542 0.000 4650.356
A scaling factor of 0.9667 was used for the vibrational zero-point energy (VZPE).