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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -167.5497002     -167.9055595     0.3558593     0.0000000 167.9055595
cm-1   10202.2     10216.5     -14.4      
eV -4559.259 1.265 -4557.994 -4568.943 1.267 -4567.676 9.683 -0.002 9.682 0.000 4568.943
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).