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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4026289     -170.7929931     0.3903642     0.0000000 170.7929931
cm-1   10386.4     10716.2     -329.8      
eV -4636.891 1.288 -4635.604 -4647.514 1.329 -4646.185 10.622 -0.041 10.581 0.000 4647.514
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).