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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 -170.4017486     -170.7837571     0.3820085     0.0000000 170.7837571
cm-1   10325.0     10719.5     -394.4      
eV -4636.867 1.280 -4635.587 -4647.262 1.329 -4645.933 10.395 -0.049 10.346 0.000 4647.262
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).