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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.6715805     -170.0779694     0.4063888     0.0000000 170.0779694
cm-1   10833.9     10554.9     279.0      
eV -4616.999 1.343 -4615.655 -4628.057 1.309 -4626.748 11.058 0.035 11.093 0.000 4628.057
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).