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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -27.4359777     -27.7786285     0.3426509     0.0000000 27.7786285
cm-1   10111.8     10843.2     -731.4      
eV -746.571 1.254 -745.317 -755.895 1.344 -754.551 9.324 -0.091 9.233 0.000 755.895
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).