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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2742586     -94.6331593     0.3589007     0.0000000 94.6331593
cm-1   7594.3     8414.5     -820.2      
eV -2565.333 0.942 -2564.391 -2575.099 1.043 -2574.056 9.766 -0.102 9.664 0.000 2575.099
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).