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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4301981     -170.8200391     0.3898409     0.0000000 170.8200391
cm-1   10299.6     10705.4     -405.7      
eV -4637.642 1.277 -4636.365 -4648.250 1.327 -4646.922 10.608 -0.050 10.558 0.000 4648.250
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).