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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 -94.2186297     -94.5736413     0.3550116     0.0000000 94.5736413
cm-1   7822.7     8577.6     -754.9      
eV -2563.819 0.970 -2562.849 -2573.480 1.063 -2572.416 9.660 -0.094 9.567 0.000 2573.480
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).