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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7445895     -94.0567142     0.3121247     0.0000000 94.0567142
cm-1   7776.9     8537.7     -760.9      
eV -2550.920 0.964 -2549.956 -2559.413 1.059 -2558.355 8.493 -0.094 8.399 0.000 2559.413
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).