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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

mPW1PW91/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4304094     -170.8174445     0.3870350     0.0000000 170.8174445
cm-1   10345.4     10716.4     -371.0      
eV -4637.647 1.283 -4636.365 -4648.179 1.329 -4646.850 10.532 -0.046 10.486 0.000 4648.179
A scaling factor of 0.9544 was used for the vibrational zero-point energy (VZPE).