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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.0402575     -170.4533638     0.4131063     0.0000000 170.4533638
cm-1   10569.9     10515.7     54.2      
eV -4627.031 1.311 -4625.720 -4638.272 1.304 -4636.968 11.241 0.007 11.248 0.000 4638.272
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).