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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4505546     -170.8315517     0.3809971     0.0000000 170.8315517
cm-1   10356.2     10717.3     -361.1      
eV -4638.195 1.284 -4636.911 -4648.563 1.329 -4647.234 10.367 -0.045 10.323 0.000 4648.563
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).