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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYPultrafine/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 -170.5094202     -170.8994845     0.3900643     0.0000000 170.8994845
cm-1   10362.4     10757.8     -395.4      
eV -4639.797 1.285 -4638.513 -4650.411 1.334 -4649.078 10.614 -0.049 10.565 0.000 4650.411
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).