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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4331565     -169.8217424     0.3885860     0.0000000 169.8217424
cm-1   10471.4     10874.6     -403.2      
eV -4610.511 1.298 -4609.212 -4621.085 1.348 -4619.736 10.574 -0.050 10.524 0.000 4621.085
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).