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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4049376     -170.7757405     0.3708029     0.0000000 170.7757405
cm-1   10357.6     10733.1     -375.5      
eV -4636.954 1.284 -4635.670 -4647.044 1.331 -4645.713 10.090 -0.047 10.044 0.000 4647.044
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).