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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.2747335     -94.6290604     0.3543269     0.0000000 94.6290604
cm-1   7714.5     8428.1     -713.6      
eV -2565.346 0.956 -2564.389 -2574.988 1.045 -2573.943 9.642 -0.088 9.553 0.000 2574.988
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).