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Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.3041258     -94.6675291     0.3634034     0.0000000 94.6675291
cm-1   7627.7     8446.7     -819.0      
eV -2566.146 0.946 -2565.200 -2576.034 1.047 -2574.987 9.889 -0.102 9.787 0.000 2576.034
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).