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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

wB97X-D/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9462731     -17.2963252     0.3500522     0.0000000 17.2963252
cm-1   8017.9     8760.4     -742.5      
eV -461.132 0.994 -460.137 -470.657 1.086 -469.571 9.525 -0.092 9.433 0.000 470.657
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).