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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.1215678     -170.5419536     0.4203859     0.0000000 170.5419536
cm-1   10597.1     10621.5     -24.4      
eV -4629.243 1.314 -4627.929 -4640.683 1.317 -4639.366 11.439 -0.003 11.436 0.000 4640.683
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).