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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B2PLYP=FULLultrafine/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2357076     -94.5991691     0.3634615     0.0000000 94.5991691
cm-1   7983.4     8803.3     -819.9      
eV -2564.284 0.990 -2563.294 -2574.174 1.091 -2573.083 9.890 -0.102 9.789 0.000 2574.174
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).