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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 -27.5206729     -27.8643271     0.3436542     0.0000000 27.8643271
cm-1   10192.2     10747.2     -555.0      
eV -748.876 1.264 -747.612 -758.227 1.332 -756.894 9.351 -0.069 9.282 0.000 758.227
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).