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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9223224     -170.3332726     0.4109501     0.0000000 170.3332726
cm-1   10611.5     10535.2     76.3      
eV -4623.822 1.316 -4622.506 -4635.004 1.306 -4633.698 11.183 0.009 11.192 0.000 4635.004
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).