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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2164413     -94.5594274     0.3429861     0.0000000 94.5594274
cm-1   7727.2     8412.8     -685.7      
eV -2563.760 0.958 -2562.802 -2573.093 1.043 -2572.050 9.333 -0.085 9.248 0.000 2573.093
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).