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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.5095955     -169.8938847     0.3842892     0.0000000 169.8938847
cm-1   10500.6     10890.4     -389.8      
eV -4612.591 1.302 -4611.289 -4623.048 1.350 -4621.697 10.457 -0.048 10.409 0.000 4623.048
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).