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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2524495     -94.6135652     0.3611157     0.0000000 94.6135652
cm-1   8063.5     8861.9     -798.4      
eV -2564.740 1.000 -2563.740 -2574.566 1.099 -2573.467 9.826 -0.099 9.727 0.000 2574.566
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).