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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2344115     -170.6127451     0.3783337     0.0000000 170.6127451
cm-1   10304.2     10684.0     -379.8      
eV -4632.314 1.278 -4631.036 -4642.609 1.325 -4641.284 10.295 -0.047 10.248 0.000 4642.609
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).