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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.4616009     -170.8390151     0.3774142     0.0000000 170.8390151
cm-1   10356.2     10717.0     -360.8      
eV -4638.496 1.284 -4637.212 -4648.766 1.329 -4647.437 10.270 -0.045 10.225 0.000 4648.766
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).