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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3799887     -170.7646327     0.3846441     0.0000000 170.7646327
cm-1   10329.3     10738.1     -408.8      
eV -4636.275 1.281 -4634.995 -4646.742 1.331 -4645.411 10.467 -0.051 10.416 0.000 4646.742
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).