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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.2727463     -170.6580318     0.3852855     0.0000000 170.6580318
cm-1   10298.3     10702.7     -404.4      
eV -4633.357 1.277 -4632.080 -4643.841 1.327 -4642.514 10.484 -0.050 10.434 0.000 4643.841
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).