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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9696337     -170.3561340     0.3865003     0.0000000 170.3561340
cm-1   10314.0     10623.6     -309.7      
eV -4625.109 1.279 -4623.830 -4635.626 1.317 -4634.309 10.517 -0.038 10.479 0.000 4635.626
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).