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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.5094226     -170.8994876     0.3900650     -170.5035839 0.3959037
cm-1   10364.5     10760.2     -395.7      
eV -4639.797 1.285 -4638.512 -4650.412 1.334 -4649.077 10.614 -0.049 10.565 -4639.638 10.773
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).