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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

TPSSh/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4674335     -170.8500034     0.3825699     0.0000000 170.8500034
cm-1   10341.7     10706.4     -364.8      
eV -4638.655 1.282 -4637.373 -4649.065 1.327 -4647.738 10.410 -0.045 10.365 0.000 4649.065
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).