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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

BLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2740877     -94.6315059     0.3574182     0.0000000 94.6315059
cm-1   7625.0     8453.8     -828.7      
eV -2565.328 0.945 -2564.383 -2575.054 1.048 -2574.006 9.726 -0.103 9.623 0.000 2575.054
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).