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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.1407812     -170.5636386     0.4228574     0.0000000 170.5636386
cm-1   10582.1     10619.7     -37.7      
eV -4629.766 1.312 -4628.454 -4641.273 1.317 -4639.956 11.507 -0.005 11.502 0.000 4641.273
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).