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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9379953     -170.3272574     0.3892620     0.0000000 170.3272574
cm-1   10562.2     10679.5     -117.3      
eV -4624.248 1.310 -4622.938 -4634.840 1.324 -4633.516 10.592 -0.015 10.578 0.000 4634.840
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).