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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

M06-2X/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 -94.2242273     -94.5857962     0.3615689     0.0000000 94.5857962
cm-1   7641.2     8433.9     -792.7      
eV -2563.972 0.947 -2563.024 -2573.810 1.046 -2572.765 9.839 -0.098 9.741 0.000 2573.810
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).