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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2755002     -94.6357886     0.3602884     0.0000000 94.6357886
cm-1   7629.7     8425.5     -795.8      
eV -2565.367 0.946 -2564.421 -2575.171 1.045 -2574.126 9.804 -0.099 9.705 0.000 2575.171
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).