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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2567099     -94.6174468     0.3607370     0.0000000 94.6174468
cm-1   7749.9     8534.3     -784.5      
eV -2564.856 0.961 -2563.895 -2574.672 1.058 -2573.614 9.816 -0.097 9.719 0.000 2574.672
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).