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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B97D3/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 -170.3999732     -170.7827225     0.3827493     0.0000000 170.7827225
cm-1   10306.4     10694.7     -388.3      
eV -4636.819 1.278 -4635.541 -4647.234 1.326 -4645.908 10.415 -0.048 10.367 0.000 4647.234
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).