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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.5165831     -170.9001612     0.3835781     0.0000000 170.9001612
cm-1   10333.7     10736.3     -402.6      
eV -4639.992 1.281 -4638.711 -4650.430 1.331 -4649.099 10.438 -0.050 10.388 0.000 4650.430
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).