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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2118267     -94.5674895     0.3556628     0.0000000 94.5674895
cm-1   7690.1     8414.6     -724.6      
eV -2563.634 0.953 -2562.681 -2573.312 1.043 -2572.269 9.678 -0.090 9.588 0.000 2573.312
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).