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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3021740     -94.6583409     0.3561669     0.0000000 94.6583409
cm-1   7929.6     8729.6     -800.1      
eV -2566.093 0.983 -2565.110 -2575.784 1.082 -2574.702 9.692 -0.099 9.593 0.000 2575.784
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).