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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.8058987     -169.2075850     0.4016864     0.0000000 169.2075850
cm-1   10844.4     10710.6     133.8      
eV -4593.442 1.345 -4592.098 -4604.373 1.328 -4603.045 10.930 0.017 10.947 0.000 4604.373
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).