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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2684324     -94.6272187     0.3587863     0.0000000 94.6272187
cm-1   7657.6     8422.6     -765.0      
eV -2565.175 0.949 -2564.225 -2574.938 1.044 -2573.893 9.763 -0.095 9.668 0.000 2574.938
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).