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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B97D3/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2254378     -94.5871299     0.3616921     0.0000000 94.5871299
cm-1   7750.5     8527.2     -776.7      
eV -2564.005 0.961 -2563.044 -2573.847 1.057 -2572.789 9.842 -0.096 9.746 0.000 2573.847
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).