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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2932596     -170.6801413     0.3868817     0.0000000 170.6801413
cm-1   10258.8     10672.5     -413.7      
eV -4633.915 1.272 -4632.643 -4644.443 1.323 -4643.120 10.528 -0.051 10.476 0.000 4644.443
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).