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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.0389425     -94.4048026     0.3658601     0.0000000 94.4048026
cm-1   7792.1     8376.7     -584.6      
eV -2558.930 0.966 -2557.964 -2568.885 1.039 -2567.847 9.956 -0.072 9.883 0.000 2568.885
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).