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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4109462     -170.7983525     0.3874063     0.0000000 170.7983525
cm-1   10361.5     10745.2     -383.7      
eV -4637.118 1.285 -4635.833 -4647.660 1.332 -4646.327 10.542 -0.048 10.494 0.000 4647.660
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).