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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 -16.9669225     -17.3243896     0.3574671     0.0000000 17.3243896
cm-1   8054.8     8854.1     -799.4      
eV -461.693 0.999 -460.695 -471.421 1.098 -470.323 9.727 -0.099 9.628 0.000 471.421
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).