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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

MP2/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.6671403     -17.0136793     0.3465391     0.0000000 17.0136793
cm-1   8104.5     8397.9     -293.4      
eV -453.536 1.005 -452.531 -462.966 1.041 -461.925 9.430 -0.036 9.393 0.000 462.966
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).