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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP3=FULL/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 -169.9663157     -170.3623976     0.3960819     0.0000000 170.3623976
cm-1   10533.7     10629.7     -96.0      
eV -4625.019 1.306 -4623.713 -4635.797 1.318 -4634.479 10.778 -0.012 10.766 0.000 4635.797
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).