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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/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 -170.1142061     -170.5100786     0.3958725     0.0000000 170.5100786
cm-1   10368.0     10742.3     -374.3      
eV -4629.043 1.285 -4627.757 -4639.815 1.332 -4638.483 10.772 -0.046 10.726 0.000 4639.815
A scaling factor of 0.9624 was used for the vibrational zero-point energy (VZPE).