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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2385647     -170.6171824     0.3786177     0.0000000 170.6171824
cm-1   10295.7     10695.8     -400.1      
eV -4632.427 1.277 -4631.150 -4642.730 1.326 -4641.404 10.303 -0.050 10.253 0.000 4642.730
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).