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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7587645     -94.0725420     0.3137775     0.0000000 94.0725420
cm-1   7774.7     8507.0     -732.4      
eV -2551.306 0.964 -2550.342 -2559.844 1.055 -2558.789 8.538 -0.091 8.448 0.000 2559.844
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).