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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -27.7457588     -28.1587832     0.4130245     0.0000000 28.1587832
cm-1   10834.1     10467.1     367.1      
eV -755.000 1.343 -753.657 -766.239 1.298 -764.942 11.239 0.046 11.284 0.000 766.239
A scaling factor of 0.976 was used for the vibrational zero-point energy (VZPE).