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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4912007     -170.8796399     0.3884391     0.0000000 170.8796399
cm-1   10368.2     10749.5     -381.3      
eV -4639.302 1.285 -4638.016 -4649.871 1.333 -4648.539 10.570 -0.047 10.523 0.000 4649.871
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).