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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3813963     -170.7701319     0.3887356     0.0000000 170.7701319
cm-1   10340.7     10714.7     -374.0      
eV -4636.314 1.282 -4635.031 -4646.892 1.328 -4645.563 10.578 -0.046 10.532 0.000 4646.892
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).