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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

CCSD=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.1635336     -170.5592514     0.3957178     0.0000000 170.5592514
cm-1   10366.3     10725.5     -359.2      
eV -4630.385 1.285 -4629.100 -4641.153 1.330 -4639.823 10.768 -0.045 10.723 0.000 4641.153
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).