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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/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 -94.2792467     -94.6362176     0.3569709     0.0000000 94.6362176
cm-1   7643.8     8439.0     -795.2      
eV -2565.469 0.948 -2564.521 -2575.182 1.046 -2574.136 9.714 -0.099 9.615 0.000 2575.182
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).