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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4770054     -169.8233729     0.3463675     0.0000000 169.8233729
cm-1   10291.0     10853.6     -562.6      
eV -4611.704 1.276 -4610.428 -4621.129 1.346 -4619.783 9.425 -0.070 9.355 0.000 4621.129
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).