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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9240224     -170.3150754     0.3910530     0.0000000 170.3150754
cm-1   10581.5     10662.2     -80.6      
eV -4623.868 1.312 -4622.556 -4634.509 1.322 -4633.187 10.641 -0.010 10.631 0.000 4634.509
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).