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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.9431168     -170.3231585     0.3800417     0.0000000 170.3231585
cm-1   10344.1     10666.8     -322.7      
eV -4624.387 1.283 -4623.105 -4634.729 1.323 -4633.406 10.341 -0.040 10.301 0.000 4634.729
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).