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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9440797     -17.2912870     0.3472073     0.0000000 17.2912870
cm-1   8118.9     8826.0     -707.2      
eV -461.072 1.007 -460.065 -470.520 1.094 -469.426 9.448 -0.088 9.360 0.000 470.520
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).