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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.6355363     -93.9794703     0.3439340     0.0000000 93.9794703
cm-1   7685.3     8419.3     -734.0      
eV -2547.953 0.953 -2547.000 -2557.311 1.044 -2556.268 9.359 -0.091 9.268 0.000 2557.311
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).