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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.0141411     -170.4019777     0.3878366     0.0000000 170.4019777
cm-1   10284.2     10619.3     -335.1      
eV -4626.320 1.275 -4625.045 -4636.874 1.317 -4635.557 10.554 -0.042 10.512 0.000 4636.874
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).