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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -16.9700527     -17.3307551     0.3607024     0.0000000 17.3307551
cm-1   7649.3     8439.4     -790.1      
eV -461.779 0.948 -460.830 -471.594 1.046 -470.547 9.815 -0.098 9.717 0.000 471.594
A scaling factor of 0.9694 was used for the vibrational zero-point energy (VZPE).