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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2474181     -94.6081850     0.3607669     0.0000000 94.6081850
cm-1   7655.3     8423.7     -768.4      
eV -2564.603 0.949 -2563.654 -2574.420 1.044 -2573.375 9.817 -0.095 9.722 0.000 2574.420
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).