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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.0626825     -170.4826894     0.4200069     -170.0560197 0.4266697
cm-1   10532.0     10532.2     -0.2      
eV -4627.641 1.306 -4626.335 -4639.070 1.306 -4637.764 11.429 -0.000 11.429 -4627.460 11.610
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).