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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1792302     -94.5370201     0.3577899     0.0000000 94.5370201
cm-1   7650.8     8450.1     -799.2      
eV -2562.747 0.949 -2561.799 -2572.483 1.048 -2571.435 9.736 -0.099 9.637 0.000 2572.483
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).