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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3974683     -170.7792549     0.3817867     0.0000000 170.7792549
cm-1   10331.5     10709.3     -377.8      
eV -4636.751 1.281 -4635.470 -4647.140 1.328 -4645.812 10.389 -0.047 10.342 0.000 4647.140
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).