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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2251152     -94.5885771     0.3634619     0.0000000 94.5885771
cm-1   7984.9     8801.1     -816.2      
eV -2563.996 0.990 -2563.006 -2573.886 1.091 -2572.795 9.890 -0.101 9.789 0.000 2573.886
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).